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| SMILES: | s1c2CCCc2cc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C23H21N3OS/c27-23(21-14-16-9-6-12-20(16)28-21)26-19(13-15-7-2-1-3-8-15)22-24-17-10-4-5-11-18(17)25-22/h1-5,7-8,10-11,14,19H,6,9,12-13H2,(H,24,25)(H,26,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.3206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.507 g/mol | logS: -5.76006 | SlogP: 4.92231 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0390578 | Sterimol/B1: 2.60147 | Sterimol/B2: 3.12917 | Sterimol/B3: 3.34286 | |||
| Sterimol/B4: 10.243 | Sterimol/L: 17.8504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.156 | Positive charged surface: 404.204 | Negative charged surface: 244.952 | Volume: 372.75 | |||
| Hydrophobic surface: 597.808 | Hydrophilic surface: 51.348 | |||||
| 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.