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| SMILES: | S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(OC)ccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C21H26N2O5S/c1-16-8-10-20(11-9-16)29(25,26)23(17-5-3-6-18(13-17)27-2)15-21(24)22-14-19-7-4-12-28-19/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H,22,24)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.514 g/mol | logS: -4.51419 | SlogP: 2.49412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532167 | Sterimol/B1: 2.18665 | Sterimol/B2: 2.33666 | Sterimol/B3: 5.54156 | |||
| Sterimol/B4: 11.7813 | Sterimol/L: 18.0229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.178 | Positive charged surface: 469.851 | Negative charged surface: 237.327 | Volume: 389.25 | |||
| Hydrophobic surface: 600.073 | Hydrophilic surface: 107.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.