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| SMILES: | Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)ccc1 |
| InChI: | InChI=1/C23H23ClN2OS/c1-15-7-2-4-11-20(15)26-23(27)19-14-22(25-21-12-5-3-10-18(19)21)28-17-9-6-8-16(24)13-17/h3,5-6,8-10,12-15,20H,2,4,7,11H2,1H3,(H,26,27)/t15-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.5957 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.969 g/mol | logS: -7.68327 | SlogP: 6.3479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0739029 | Sterimol/B1: 2.28303 | Sterimol/B2: 3.16624 | Sterimol/B3: 6.07174 | |||
| Sterimol/B4: 8.01825 | Sterimol/L: 18.6282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.498 | Positive charged surface: 374.875 | Negative charged surface: 302.444 | Volume: 390.75 | |||
| Hydrophobic surface: 592.024 | Hydrophilic surface: 90.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.