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| SMILES: | Clc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 |
| InChI: | InChI=1/C20H18ClN5O4S/c21-17-5-2-1-4-16(17)19(28)22-13-10-18(27)25-14-6-8-15(9-7-14)31(29,30)26-20-23-11-3-12-24-20/h1-9,11-12H,10,13H2,(H,22,28)(H,25,27)(H,23,24,26) |
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Potential Energy Epot(MMFF94)=42.171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.914 g/mol | logS: -5.31009 | SlogP: 2.6894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0172933 | Sterimol/B1: 3.13931 | Sterimol/B2: 3.3844 | Sterimol/B3: 3.81996 | |||
| Sterimol/B4: 7.11217 | Sterimol/L: 22.499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.53 | Positive charged surface: 397.461 | Negative charged surface: 311.069 | Volume: 387.25 | |||
| Hydrophobic surface: 521.771 | Hydrophilic surface: 186.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.