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| SMILES: | S(=O)([O-])(=[NH])c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC CC |
| InChI: | InChI=1/C21H23N3O5S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)27)20(26)23-15-10-5-7-12-17(15)30(22,28)29/h4-7,9-12H,2-3,8,13H2,1H3,(H4,22,23,25,26,27,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=54.1391 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.489 g/mol | logS: -5.59972 | SlogP: 3.1028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625142 | Sterimol/B1: 2.4843 | Sterimol/B2: 3.93309 | Sterimol/B3: 4.57896 | |||
| Sterimol/B4: 9.48058 | Sterimol/L: 18.7189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.256 | Positive charged surface: 379.572 | Negative charged surface: 306.683 | Volume: 385.75 | |||
| Hydrophobic surface: 497.598 | Hydrophilic surface: 188.658 | |||||
| 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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