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| SMILES: | s1c2c(CCCC2)c(C(=O)NCc2ccccc2)c1NC(=O)CSc1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C25H24N4O2S2/c30-21(15-32-25-27-18-11-5-6-12-19(18)28-25)29-24-22(17-10-4-7-13-20(17)33-24)23(31)26-14-16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12H,4,7,10,13-15H2,(H,26,31)(H,27,28)(H,29,30) |
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Potential Energy Epot(MMFF94)=76.6816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.625 g/mol | logS: -8.392 | SlogP: 5.43034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.038329 | Sterimol/B1: 2.19249 | Sterimol/B2: 2.29456 | Sterimol/B3: 5.70109 | |||
| Sterimol/B4: 12.3017 | Sterimol/L: 20.349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.475 | Positive charged surface: 471.669 | Negative charged surface: 321.806 | Volume: 437 | |||
| Hydrophobic surface: 630.108 | Hydrophilic surface: 163.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.