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| SMILES: | S=C1N=C(NCc2ccc(cc2)C(=O)NC2CCCCC2)c2c(N1)cccc2 |
| InChI: | InChI=1/C22H24N4OS/c27-21(24-17-6-2-1-3-7-17)16-12-10-15(11-13-16)14-23-20-18-8-4-5-9-19(18)25-22(28)26-20/h4-5,8-13,17H,1-3,6-7,14H2,(H,24,27)(H2,23,25,26,28) |
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Potential Energy Epot(MMFF94)=47.6478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.527 g/mol | logS: -6.6528 | SlogP: 4.2623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327602 | Sterimol/B1: 2.44036 | Sterimol/B2: 3.55161 | Sterimol/B3: 4.22319 | |||
| Sterimol/B4: 8.54286 | Sterimol/L: 20.837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.475 | Positive charged surface: 420.912 | Negative charged surface: 271.563 | Volume: 380.75 | |||
| Hydrophobic surface: 528.305 | Hydrophilic surface: 164.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.