[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
Formula:C26H25N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is not a drug-like molecule.
| MolName | [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate |
| MolecularFormula | C26H25N5O3S2 |
| Smiles | Nc1nnc(SCC(OCC(N(C(C2CCC3)c4ccccc4)N=C2/C3=C/c2ccccc2)=O)=O)s1 |
| InChI | InChI=1S/C26H25N5O3S2/c27-25-28-29-26(36-25)35-16-22(33)34-15-21(32)31-24(18-10-5-2-6-11-18)20-13-7-12-19(23(20)30-31)14-17-8-3-1-4-9-17/h1-6,8-11,14,20,24H,7,12-13,15-16H2,(H2,27,28) |
| InChIK | WQCSPVGHKVVZDO-UHFFFAOYSA-N |
| TotalMolweight | 519.649 |
| Molweight | 519.649 |
| MonoisotopicMass | 519.13988 |
| CLogP | 4.2876 |
| CLogS | -5.872 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 382.53 |
| Relative PSA | 0.32991 |
| PolarSurfaceArea | 164.31 |
| Druglikeness | 2.5596 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate | 2 - [2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
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