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| SMILES: | S1C=C(n2cc(nc12)-c1cc2c(cc1)cccc2)CCN(Cc1ccccc1)C(=O)NC1CCCC C1 |
| InChI: | InChI=1/C31H32N4OS/c36-30(32-27-13-5-2-6-14-27)34(20-23-9-3-1-4-10-23)18-17-28-22-37-31-33-29(21-35(28)31)26-16-15-24-11-7-8-12-25(24)19-26/h1,3-4,7-12,15-16,19,21-22,27H,2,5-6,13-14,17-18,20H2,(H,32,36) |
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Potential Energy Epot(MMFF94)=86.3369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.69 g/mol | logS: -8.69932 | SlogP: 7.8084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790426 | Sterimol/B1: 2.39629 | Sterimol/B2: 4.17701 | Sterimol/B3: 6.83198 | |||
| Sterimol/B4: 10.598 | Sterimol/L: 19.6991 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.467 | Positive charged surface: 477.199 | Negative charged surface: 344.307 | Volume: 504.5 | |||
| Hydrophobic surface: 769.835 | Hydrophilic surface: 60.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.