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| SMILES: | s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC2CCCc3c2cccc3)cc1CC |
| InChI: | InChI=1/C22H22N4O2S/c1-2-15-10-18-20(29-15)11-19-22(28)26(23-13-25(18)19)12-21(27)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-11,13,17H,2,5,7,9,12H2,1H3,(H,24,27)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.5225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.51 g/mol | logS: -5.38001 | SlogP: 3.80164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044279 | Sterimol/B1: 2.5353 | Sterimol/B2: 4.00659 | Sterimol/B3: 5.33543 | |||
| Sterimol/B4: 6.85415 | Sterimol/L: 19.1392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.009 | Positive charged surface: 422.54 | Negative charged surface: 257.469 | Volume: 379.375 | |||
| Hydrophobic surface: 537.714 | Hydrophilic surface: 142.295 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.