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| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)[O-])C |
| InChI: | InChI=1/C16H22N2O6S/c1-25-8-7-12(15(21)22)17-14(20)13(9-19)18-16(23)24-10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3,(H,17,20)(H,18,23)(H,21,22)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=34.5655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.418 g/mol | logS: -3.0278 | SlogP: -0.4721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060349 | Sterimol/B1: 2.09621 | Sterimol/B2: 3.87982 | Sterimol/B3: 3.90237 | |||
| Sterimol/B4: 8.722 | Sterimol/L: 18.4169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.638 | Positive charged surface: 368.793 | Negative charged surface: 276.844 | Volume: 335.25 | |||
| Hydrophobic surface: 416.128 | Hydrophilic surface: 229.51 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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