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| SMILES: | Cl\C(\SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C\Cl |
| InChI: | InChI=1/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-1/b8-3+/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.0709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.247 g/mol | logS: -3.11544 | SlogP: -3.2946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481248 | Sterimol/B1: 2.94513 | Sterimol/B2: 3.8195 | Sterimol/B3: 4.73556 | |||
| Sterimol/B4: 8.52326 | Sterimol/L: 17.3871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.104 | Positive charged surface: 295.703 | Negative charged surface: 352.401 | Volume: 318.75 | |||
| Hydrophobic surface: 306.751 | Hydrophilic surface: 341.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 0 | ||||
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