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| SMILES: | S(SCC([NH3+])C(=O)NC(CC(C)C)C(=O)[O-])CC(N)C(=O)NC(CC(C)C)C( =O)[O-] |
| InChI: | InChI=1/C18H34N4O6S2/c1-9(2)5-13(17(25)26)21-15(23)11(19)7-29-30-8-12(20)16(24)22-14(18(27)28)6-10(3)4/h9-14H,5-8,19-20H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-1/t11-,12+,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.616 g/mol | logS: -5.02111 | SlogP: -3.1328 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0512643 | Sterimol/B1: 2.42651 | Sterimol/B2: 2.74629 | Sterimol/B3: 5.16034 | |||
| Sterimol/B4: 9.78765 | Sterimol/L: 19.2134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.893 | Positive charged surface: 478.478 | Negative charged surface: 299.415 | Volume: 430.5 | |||
| Hydrophobic surface: 344.899 | Hydrophilic surface: 432.994 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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