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| SMILES: | S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC |
| InChI: | InChI=1/C19H19N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(20,26)27/h3-10H,2,11H2,1H3,(H4,20,21,23,24,25,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=54.5994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.435 g/mol | logS: -4.56928 | SlogP: 2.3226 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827031 | Sterimol/B1: 2.25963 | Sterimol/B2: 4.23551 | Sterimol/B3: 4.29337 | |||
| Sterimol/B4: 8.94845 | Sterimol/L: 16.4029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.066 | Positive charged surface: 321.454 | Negative charged surface: 299.612 | Volume: 348.75 | |||
| Hydrophobic surface: 433.729 | Hydrophilic surface: 187.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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