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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)NC(Cc1ccccc1)CC |
| InChI: | InChI=1/C20H27N3O3S/c1-2-17(13-16-9-5-3-6-10-16)22-20(24)19-14-18(15-21-19)27(25,26)23-11-7-4-8-12-23/h3,5-6,9-10,14-15,17,21H,2,4,7-8,11-13H2,1H3,(H,22,24)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.0918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.52 g/mol | logS: -3.15321 | SlogP: 2.94037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615005 | Sterimol/B1: 2.49944 | Sterimol/B2: 3.54081 | Sterimol/B3: 3.9678 | |||
| Sterimol/B4: 8.96607 | Sterimol/L: 18.0066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.908 | Positive charged surface: 423.079 | Negative charged surface: 241.829 | Volume: 374 | |||
| Hydrophobic surface: 528.305 | Hydrophilic surface: 136.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.