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| SMILES: | S(=O)(CCNC(=O)C)C=1CC2N(C(=O)C2C(O)(C)C)C=1C(=O)[O-] |
| InChI: | InChI=1/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t8-,10-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.38 g/mol | logS: -1.37887 | SlogP: -2.1657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753689 | Sterimol/B1: 2.35927 | Sterimol/B2: 3.65265 | Sterimol/B3: 5.18193 | |||
| Sterimol/B4: 5.70541 | Sterimol/L: 17.485 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.894 | Positive charged surface: 319.386 | Negative charged surface: 234.46 | Volume: 299.5 | |||
| Hydrophobic surface: 296.367 | Hydrophilic surface: 280.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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