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| SMILES: | Clc1ccc(cc1)C(=O)CSCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O )[O-] |
| InChI: | InChI=1/C18H22ClN3O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-1/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.9125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.899 g/mol | logS: -4.02434 | SlogP: -3.2526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0437236 | Sterimol/B1: 3.02288 | Sterimol/B2: 3.30706 | Sterimol/B3: 3.97265 | |||
| Sterimol/B4: 12.591 | Sterimol/L: 20.2894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.09 | Positive charged surface: 387.787 | Negative charged surface: 367.303 | Volume: 390.5 | |||
| Hydrophobic surface: 384.578 | Hydrophilic surface: 370.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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