2-[(Z)-N-(carbamothioylamino)-C-(9H-fluoren-2-yl)carbonimidoyl]benzoic acid
Formula:C22H17N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(Z)-N-(carbamothioylamino)-C-(9H-fluoren-2-yl)carbonimidoyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-N-(carbamothioylamino)-C-(9H-fluoren-2-yl)carbonimidoyl]benzoic acid |
| MolecularFormula | C22H17N3O2S |
| Smiles | NC(N/N=C(/c(cc1)cc(C2)c1-c1c2cccc1)\c(cccc1)c1C(O)=O)=S |
| InChI | InChI=1S/C22H17N3O2S/c23-22(28)25-24-20(18-7-3-4-8-19(18)21(26)27)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,26,27)(H3,23,25,28) |
| InChIK | UEHTUOMASVKCCX-UHFFFAOYSA-N |
| TotalMolweight | 387.462 |
| Molweight | 387.462 |
| MonoisotopicMass | 387.104147 |
| CLogP | 4.2321 |
| CLogS | -7.398 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 292.8 |
| Relative PSA | 0.31551 |
| PolarSurfaceArea | 119.8 |
| Druglikeness | 1.2103 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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