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| SMILES: | S(=O)(=O)(N(CC(=O)NCCc1ccccc1)C)c1cc2c3CCCCc3[nH]c2cc1 |
| InChI: | InChI=1/C23H27N3O3S/c1-26(16-23(27)24-14-13-17-7-3-2-4-8-17)30(28,29)18-11-12-22-20(15-18)19-9-5-6-10-21(19)25-22/h2-4,7-8,11-12,15,25H,5-6,9-10,13-14,16H2,1H3,(H,24,27) |
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Potential Energy Epot(MMFF94)=65.1473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -4.67909 | SlogP: 3.02601 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0252871 | Sterimol/B1: 2.06253 | Sterimol/B2: 3.24263 | Sterimol/B3: 4.33255 | |||
| Sterimol/B4: 7.28912 | Sterimol/L: 23.4233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.809 | Positive charged surface: 488.182 | Negative charged surface: 236.137 | Volume: 406.625 | |||
| Hydrophobic surface: 605.477 | Hydrophilic surface: 124.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.