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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(NC(=O)c1cc(ccc1)C)C(C) C |
| InChI: | InChI=1/C21H27N3O4S/c1-14(2)19(24-20(25)17-6-4-5-15(3)13-17)21(26)23-12-11-16-7-9-18(10-8-16)29(22,27)28/h4-10,13-14,19H,11-12H2,1-3H3,(H4,22,23,24,25,26,27,28)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.4479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.522 g/mol | logS: -4.98862 | SlogP: 2.07989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413552 | Sterimol/B1: 3.13571 | Sterimol/B2: 4.17255 | Sterimol/B3: 4.26014 | |||
| Sterimol/B4: 6.81071 | Sterimol/L: 22.8276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.005 | Positive charged surface: 401.338 | Negative charged surface: 327.668 | Volume: 396.25 | |||
| Hydrophobic surface: 522.823 | Hydrophilic surface: 206.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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