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| SMILES: | S(CC(=O)N1CC(NC(=O)COC)CC1C(=O)[O-])CC(=O)N1CC(NC(=O)CSC)CC1 C(=O)[O-] |
| InChI: | InChI=1/C20H30N4O9S2/c1-33-7-15(25)21-11-3-13(19(29)30)23(5-11)17(27)9-35-10-18(28)24-6-12(4-14(24)20(31)32)22-16(26)8-34-2/h11-14H,3-10H2,1-2H3,(H,21,25)(H,22,26)(H,29,30)(H,31,32)/p-2/t11-,12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.809 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.595 g/mol | logS: -3.40904 | SlogP: -4.5998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633546 | Sterimol/B1: 2.19569 | Sterimol/B2: 3.73078 | Sterimol/B3: 6.27528 | |||
| Sterimol/B4: 11.7635 | Sterimol/L: 18.1276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 861.087 | Positive charged surface: 511.675 | Negative charged surface: 349.412 | Volume: 458.5 | |||
| Hydrophobic surface: 457.994 | Hydrophilic surface: 403.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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