[(E)-[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclopent-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
Formula:C29H24N4O9S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclopent-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [(E)-[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclopent-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate |
| MolecularFormula | C29H24N4O9S |
| Smiles | [O-][N+](c1cccc(/C(/OC(c2cc([N+]([O-])=O)ccc2)=O)=C(/CC2)\C(N3CCOCC3)=C2Sc(cccc2)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C29H24N4O9S/c34-29(20-6-4-8-22(18-20)32(37)38)42-28(19-5-3-7-21(17-19)31(35)36)23-11-12-26(27(23)30-13-15-41-16-14-30)43-25-10-2-1-9-24(25)33(39)40/h1-10,17-18H,11-16H2 |
| InChIK | BRZSPFGFESZFQV-UHFFFAOYSA-N |
| TotalMolweight | 604.595 |
| Molweight | 604.595 |
| MonoisotopicMass | 604.126401 |
| CLogP | 2.2498 |
| CLogS | -7.169 |
| H Acceptors | 13 |
| TotalSurfaceArea | 430.73 |
| Relative PSA | 0.33743 |
| PolarSurfaceArea | 201.53 |
| Druglikeness | -3.0256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.37209 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - [(E)-[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclopent-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate | 2 - [(E)-[2-morpholin-4-yl-3-(2-nitrophenyl)sulfanylcyclopent-2-en-1-ylidene]-(3-nitrophenyl)methyl] 3-nitrobenzoate
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