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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.457 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: 0.0380242 | Sterimol/B1: 2.29943 | Sterimol/B2: 2.72961 | Sterimol/B3: 4.43646 | |||
| Sterimol/B4: 10.8802 | Sterimol/L: 20.5989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.433 | Positive charged surface: 417.015 | Negative charged surface: 318.418 | Volume: 393.875 | |||
| Hydrophobic surface: 469.303 | Hydrophilic surface: 266.13 | |||||
| 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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