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| SMILES: | SCC(NC(=O)Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C16H22N2O4S/c1-10(2)14(16(21)22)18-15(20)12(9-23)17-13(19)8-11-6-4-3-5-7-11/h3-7,10,12,14,23H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=61.7203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.42 g/mol | logS: -3.74055 | SlogP: -0.46563 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.120136 | Sterimol/B1: 2.9267 | Sterimol/B2: 3.78724 | Sterimol/B3: 4.33489 | |||
| Sterimol/B4: 7.54703 | Sterimol/L: 14.5873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.218 | Positive charged surface: 319.699 | Negative charged surface: 261.518 | Volume: 319.875 | |||
| Hydrophobic surface: 359.007 | Hydrophilic surface: 222.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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