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| SMILES: | S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC C |
| InChI: | InChI=1/C20H21N3O5S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-11H,2-3,12H2,1H3,(H4,21,22,24,25,26,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=54.3428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.462 g/mol | logS: -5.0845 | SlogP: 2.7127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0721349 | Sterimol/B1: 2.22598 | Sterimol/B2: 3.38566 | Sterimol/B3: 5.00312 | |||
| Sterimol/B4: 9.24608 | Sterimol/L: 17.6103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.035 | Positive charged surface: 349.604 | Negative charged surface: 306.431 | Volume: 367.25 | |||
| Hydrophobic surface: 466.229 | Hydrophilic surface: 189.806 | |||||
| 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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