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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(NC(=O)c2ccccc2C)CC(C)C)cc1 |
| InChI: | InChI=1/C20H25N3O4S/c1-13(2)12-18(23-19(24)17-7-5-4-6-14(17)3)20(25)22-15-8-10-16(11-9-15)28(21,26)27/h4-11,13,18H,12H2,1-3H3,(H4,21,22,23,24,25,26,27)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.4975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.495 g/mol | logS: -5.81178 | SlogP: 2.74982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664137 | Sterimol/B1: 3.33602 | Sterimol/B2: 4.80126 | Sterimol/B3: 5.1272 | |||
| Sterimol/B4: 6.64255 | Sterimol/L: 18.8152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.546 | Positive charged surface: 349.631 | Negative charged surface: 317.916 | Volume: 376.125 | |||
| Hydrophobic surface: 475.602 | Hydrophilic surface: 191.944 | |||||
| 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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