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| SMILES: | S(CCC(NC(=O)c1cc(NC(=O)C([NH3+])C[S-])ccc1)C(=O)[O-])C |
| InChI: | InChI=1/C15H21N3O4S2/c1-24-6-5-12(15(21)22)18-13(19)9-3-2-4-10(7-9)17-14(20)11(16)8-23/h2-4,7,11-12,23H,5-6,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.7366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.474 g/mol | logS: -3.97227 | SlogP: -1.6161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0857262 | Sterimol/B1: 2.11256 | Sterimol/B2: 2.90372 | Sterimol/B3: 5.77934 | |||
| Sterimol/B4: 8.58699 | Sterimol/L: 18.2968 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.552 | Positive charged surface: 329.336 | Negative charged surface: 307.215 | Volume: 332.875 | |||
| Hydrophobic surface: 326.545 | Hydrophilic surface: 310.007 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| 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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