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| SMILES: | s1cccc1CNC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C12H18N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.69614 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.345 g/mol | logS: -2.68116 | SlogP: 0.9783 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101268 | Sterimol/B1: 2.45934 | Sterimol/B2: 3.60042 | Sterimol/B3: 3.62489 | |||
| Sterimol/B4: 7.04377 | Sterimol/L: 14.7905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.674 | Positive charged surface: 277.13 | Negative charged surface: 229.544 | Volume: 253.625 | |||
| Hydrophobic surface: 338.121 | Hydrophilic surface: 168.553 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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