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| SMILES: | S(CCC1(NC(C2C1C(=O)N(C(C)C)C2=O)c1ccccc1O)C(=O)[O-])C |
| InChI: | InChI=1/C19H24N2O5S/c1-10(2)21-16(23)13-14(17(21)24)19(18(25)26,8-9-27-3)20-15(13)11-6-4-5-7-12(11)22/h4-7,10,13-15,20,22H,8-9H2,1-3H3,(H,25,26)/p-1/t13-,14+,15-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.2156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.468 g/mol | logS: -3.13232 | SlogP: 0.3834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144991 | Sterimol/B1: 3.65788 | Sterimol/B2: 3.69454 | Sterimol/B3: 5.1921 | |||
| Sterimol/B4: 8.91174 | Sterimol/L: 15.0083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.444 | Positive charged surface: 336.931 | Negative charged surface: 276.513 | Volume: 357.25 | |||
| Hydrophobic surface: 401.85 | Hydrophilic surface: 211.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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