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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C=O)C(=O)[O-] |
| InChI: | InChI=1/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/p-1/t11-,13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.2382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.404 g/mol | logS: -3.32413 | SlogP: -0.52763 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0812641 | Sterimol/B1: 3.3106 | Sterimol/B2: 3.31141 | Sterimol/B3: 5.25141 | |||
| Sterimol/B4: 5.56862 | Sterimol/L: 16.9696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.287 | Positive charged surface: 314.046 | Negative charged surface: 249.241 | Volume: 311.5 | |||
| Hydrophobic surface: 342.368 | Hydrophilic surface: 220.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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