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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)CCC(=O)NC(Cc2ccc(O)cc2)C(OC)=O )cc1 |
| InChI: | InChI=1/C20H23N3O7S/c1-30-20(27)17(12-13-2-6-15(24)7-3-13)23-19(26)11-10-18(25)22-14-4-8-16(9-5-14)31(21,28)29/h2-9,17H,10-12H2,1H3,(H5,21,22,23,24,25,26,28,29)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.1514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.476 g/mol | logS: -3.64997 | SlogP: 0.98297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335887 | Sterimol/B1: 2.28494 | Sterimol/B2: 2.5642 | Sterimol/B3: 4.30029 | |||
| Sterimol/B4: 10.8796 | Sterimol/L: 20.4811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.972 | Positive charged surface: 422.535 | Negative charged surface: 314.437 | Volume: 396.125 | |||
| Hydrophobic surface: 466.931 | Hydrophilic surface: 270.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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