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| SMILES: | S1CC(N2C1c1c(cccc1)C2=O)C(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C17H20N2O4S/c1-3-9(2)13(17(22)23)18-14(20)12-8-24-16-11-7-5-4-6-10(11)15(21)19(12)16/h4-7,9,12-13,16H,3,8H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,12+,13+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.8384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.415 g/mol | logS: -4.2437 | SlogP: 0.6327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905337 | Sterimol/B1: 2.26427 | Sterimol/B2: 2.70057 | Sterimol/B3: 4.53573 | |||
| Sterimol/B4: 7.69045 | Sterimol/L: 15.5203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.912 | Positive charged surface: 311.015 | Negative charged surface: 262.897 | Volume: 317.375 | |||
| Hydrophobic surface: 357.615 | Hydrophilic surface: 216.297 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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