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| SMILES: | Clc1cc(NC(=O)CN2CCCC2c2sc3c(n2)cccc3)c(cc1)C |
| InChI: | InChI=1/C20H20ClN3OS/c1-13-8-9-14(21)11-16(13)22-19(25)12-24-10-4-6-17(24)20-23-15-5-2-3-7-18(15)26-20/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,22,25)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.6532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.919 g/mol | logS: -5.21683 | SlogP: 5.12922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0950703 | Sterimol/B1: 2.45191 | Sterimol/B2: 2.48482 | Sterimol/B3: 5.88664 | |||
| Sterimol/B4: 8.91732 | Sterimol/L: 16.9583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.141 | Positive charged surface: 361.322 | Negative charged surface: 285.819 | Volume: 355.25 | |||
| Hydrophobic surface: 600.277 | Hydrophilic surface: 46.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
