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| SMILES: | SC(CCCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t13-,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.7381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.501 g/mol | logS: -5.41165 | SlogP: 0.84717 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0661797 | Sterimol/B1: 3.35864 | Sterimol/B2: 4.05548 | Sterimol/B3: 5.0669 | |||
| Sterimol/B4: 6.26925 | Sterimol/L: 19.8088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.178 | Positive charged surface: 407.124 | Negative charged surface: 271.054 | Volume: 372.875 | |||
| Hydrophobic surface: 447.719 | Hydrophilic surface: 230.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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