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| SMILES: | Clc1cc(C(=O)c2cc(cc(F)c2)C(F)(F)F)c(OCC(=O)Nc2ccc(OCCCS(=O)( [O-])=[NH])cc2C)cc1 |
| InChI: | InChI=1/C26H23ClF4N2O6S/c1-15-9-20(38-7-2-8-40(32,36)37)4-5-22(15)33-24(34)14-39-23-6-3-18(27)13-21(23)25(35)16-10-17(26(29,30)31)12-19(28)11-16/h3-6,9-13H,2,7-8,14H2,1H3,(H3,32,33,34,36,37)/p-1 |
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Potential Energy Epot(MMFF94)=110.723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 601.981 g/mol | logS: -8.22442 | SlogP: 5.74792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0295986 | Sterimol/B1: 2.21174 | Sterimol/B2: 3.70811 | Sterimol/B3: 4.3471 | |||
| Sterimol/B4: 11.2947 | Sterimol/L: 23.9409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 838.533 | Positive charged surface: 364.002 | Negative charged surface: 474.531 | Volume: 486.125 | |||
| Hydrophobic surface: 583.147 | Hydrophilic surface: 255.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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