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| SMILES: | S(CCC1(NC(C2C1C(=O)N(C(C)C)C2=O)c1cccc(OC)c1O)C(=O)[O-])C |
| InChI: | InChI=1/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)/p-1/t13-,14+,15-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.4071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.494 g/mol | logS: -3.1827 | SlogP: 0.392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130842 | Sterimol/B1: 3.25988 | Sterimol/B2: 3.60625 | Sterimol/B3: 4.92669 | |||
| Sterimol/B4: 8.96943 | Sterimol/L: 17.4798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.537 | Positive charged surface: 401.691 | Negative charged surface: 254.846 | Volume: 382.75 | |||
| Hydrophobic surface: 442.649 | Hydrophilic surface: 213.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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