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| SMILES: | Clc1ccccc1C(SCC(NC(=O)C)C(=O)[O-])CC(=O)CCCCCC |
| InChI: | InChI=1/C20H28ClNO4S/c1-3-4-5-6-9-15(24)12-19(16-10-7-8-11-17(16)21)27-13-18(20(25)26)22-14(2)23/h7-8,10-11,18-19H,3-6,9,12-13H2,1-2H3,(H,22,23)(H,25,26)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.958 g/mol | logS: -6.00411 | SlogP: 3.394 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.111214 | Sterimol/B1: 4.6785 | Sterimol/B2: 5.3157 | Sterimol/B3: 5.39937 | |||
| Sterimol/B4: 6.11137 | Sterimol/L: 18.041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.419 | Positive charged surface: 424.576 | Negative charged surface: 298.843 | Volume: 398 | |||
| Hydrophobic surface: 539.142 | Hydrophilic surface: 184.277 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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