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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)=61.8284 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: 0.065078 | Sterimol/B1: 3.01154 | Sterimol/B2: 4.92649 | Sterimol/B3: 5.24222 | |||
| Sterimol/B4: 8.61622 | Sterimol/L: 19.2479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.813 | Positive charged surface: 415.277 | Negative charged surface: 269.536 | Volume: 374 | |||
| Hydrophobic surface: 462.923 | Hydrophilic surface: 221.89 | |||||
| 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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