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| SMILES: | S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CCSC)C(=O)[O-])C |
| InChI: | InChI=1/C18H33N3O4S2/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/p-1/t12-,13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.603 g/mol | logS: -3.05936 | SlogP: -0.0228 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.025825 | Sterimol/B1: 3.29763 | Sterimol/B2: 3.65976 | Sterimol/B3: 4.46152 | |||
| Sterimol/B4: 6.87476 | Sterimol/L: 23.1327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.053 | Positive charged surface: 479.04 | Negative charged surface: 273.013 | Volume: 403.5 | |||
| Hydrophobic surface: 478.273 | Hydrophilic surface: 273.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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