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| SMILES: | Clc1ccc(S(=O)(=O)N(CC(=O)NCC2OCCC2)c2cc(ccc2)C)cc1 |
| InChI: | InChI=1/C20H23ClN2O4S/c1-15-4-2-5-17(12-15)23(14-20(24)22-13-18-6-3-11-27-18)28(25,26)19-9-7-16(21)8-10-19/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,22,24)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.9111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.933 g/mol | logS: -5.1981 | SlogP: 3.13892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625582 | Sterimol/B1: 2.27119 | Sterimol/B2: 3.21006 | Sterimol/B3: 4.93788 | |||
| Sterimol/B4: 10.4181 | Sterimol/L: 18.0995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.675 | Positive charged surface: 387.044 | Negative charged surface: 292.631 | Volume: 377.125 | |||
| Hydrophobic surface: 582.202 | Hydrophilic surface: 97.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.