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| SMILES: | S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1cccc(OC)c1O)C(=O)[O-])C |
| InChI: | InChI=1/C18H22N2O6S/c1-20-15(22)11-12(16(20)23)18(17(24)25,7-8-27-3)19-13(11)9-5-4-6-10(26-2)14(9)21/h4-6,11-13,19,21H,7-8H2,1-3H3,(H,24,25)/p-1/t11-,12+,13-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.7579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.44 g/mol | logS: -2.52828 | SlogP: -0.3866 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115729 | Sterimol/B1: 2.07963 | Sterimol/B2: 4.06578 | Sterimol/B3: 4.3975 | |||
| Sterimol/B4: 8.65264 | Sterimol/L: 17.4741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.076 | Positive charged surface: 378.847 | Negative charged surface: 227.229 | Volume: 345.5 | |||
| Hydrophobic surface: 411.357 | Hydrophilic surface: 194.719 | |||||
| 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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