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| SMILES: | S(CCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t15-,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.7699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.543 g/mol | logS: -4.46577 | SlogP: 0.07507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.241603 | Sterimol/B1: 2.15047 | Sterimol/B2: 3.95842 | Sterimol/B3: 7.35166 | |||
| Sterimol/B4: 9.22856 | Sterimol/L: 16.617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.266 | Positive charged surface: 434.274 | Negative charged surface: 271.992 | Volume: 404.25 | |||
| Hydrophobic surface: 439.885 | Hydrophilic surface: 266.381 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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