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| SMILES: | Clc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(NC(OC)=O)cc3)C2)ccc1C |
| InChI: | InChI=1/C21H24ClN3O5S/c1-14-5-6-17(12-19(14)22)23-20(26)15-4-3-11-25(13-15)31(28,29)18-9-7-16(8-10-18)24-21(27)30-2/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.0598 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.958 g/mol | logS: -4.7774 | SlogP: 3.86612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810882 | Sterimol/B1: 3.90705 | Sterimol/B2: 4.44427 | Sterimol/B3: 4.74008 | |||
| Sterimol/B4: 9.09 | Sterimol/L: 18.8627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.598 | Positive charged surface: 433.783 | Negative charged surface: 289.816 | Volume: 407.375 | |||
| Hydrophobic surface: 567.835 | Hydrophilic surface: 155.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.