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| SMILES: | S(=O)(=O)(\N=C(\Nc1nc(cc(n1)C)C)/N1CCCc2c1cccc2)c1ccccc1 |
| InChI: | InChI=1/C22H23N5O2S/c1-16-15-17(2)24-21(23-16)25-22(26-30(28,29)19-11-4-3-5-12-19)27-14-8-10-18-9-6-7-13-20(18)27/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,23,24,25,26) |
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Potential Energy Epot(MMFF94)=58.006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.525 g/mol | logS: -5.8048 | SlogP: 3.70301 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183607 | Sterimol/B1: 3.24806 | Sterimol/B2: 5.58776 | Sterimol/B3: 6.60489 | |||
| Sterimol/B4: 6.85371 | Sterimol/L: 16.2252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.438 | Positive charged surface: 391.195 | Negative charged surface: 281.243 | Volume: 389.75 | |||
| Hydrophobic surface: 590.297 | Hydrophilic surface: 82.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.