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| SMILES: | S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C(CC)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O5S/c1-4-11(2)15(16(23)20-14(18(25)26)9-10-28-3)22-17(24)12-7-5-6-8-13(12)21-19(22)27/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t11-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.483 g/mol | logS: -4.70039 | SlogP: 1.0768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165387 | Sterimol/B1: 2.40076 | Sterimol/B2: 3.97507 | Sterimol/B3: 4.32172 | |||
| Sterimol/B4: 11.4318 | Sterimol/L: 15.4522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.395 | Positive charged surface: 341.764 | Negative charged surface: 288.631 | Volume: 377 | |||
| Hydrophobic surface: 394.168 | Hydrophilic surface: 236.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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