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| SMILES: | s1cccc1CCCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C23H23N3OS/c27-22(14-6-10-18-11-7-15-28-18)24-21(16-17-8-2-1-3-9-17)23-25-19-12-4-5-13-20(19)26-23/h1-5,7-9,11-13,15,21H,6,10,14,16H2,(H,24,27)(H,25,26)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.7016 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.523 g/mol | logS: -5.33163 | SlogP: 5.14274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0683415 | Sterimol/B1: 2.493 | Sterimol/B2: 3.86676 | Sterimol/B3: 4.03508 | |||
| Sterimol/B4: 8.57539 | Sterimol/L: 19.3972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.927 | Positive charged surface: 394.537 | Negative charged surface: 284.39 | Volume: 381.5 | |||
| Hydrophobic surface: 611.967 | Hydrophilic surface: 66.96 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: no related molecules available.