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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(c c1)C |
| InChI: | InChI=1/C25H24N4O3S/c1-17-8-14-20(15-9-17)33(31,32)29-16-4-7-23(29)25(30)26-19-12-10-18(11-13-19)24-27-21-5-2-3-6-22(21)28-24/h2-3,5-6,8-15,23H,4,7,16H2,1H3,(H,26,30)(H,27,28)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.558 g/mol | logS: -7.42653 | SlogP: 4.33012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0531028 | Sterimol/B1: 2.29862 | Sterimol/B2: 4.1962 | Sterimol/B3: 4.73399 | |||
| Sterimol/B4: 8.51963 | Sterimol/L: 22.9644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.891 | Positive charged surface: 437.679 | Negative charged surface: 308.212 | Volume: 426.5 | |||
| Hydrophobic surface: 639.372 | Hydrophilic surface: 106.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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