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| SMILES: | Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NC(C)c2ccccc2)=O)cc1 |
| InChI: | InChI=1/C21H23ClN2O5S/c1-15(16-6-3-2-4-7-16)23-20(25)14-29-21(26)19-8-5-13-24(19)30(27,28)18-11-9-17(22)10-12-18/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,23,25)/t15-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.4392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.943 g/mol | logS: -5.26096 | SlogP: 3.0092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566432 | Sterimol/B1: 2.46515 | Sterimol/B2: 3.23989 | Sterimol/B3: 5.79525 | |||
| Sterimol/B4: 7.48035 | Sterimol/L: 21.4184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.176 | Positive charged surface: 393.778 | Negative charged surface: 335.398 | Volume: 399.625 | |||
| Hydrophobic surface: 597.505 | Hydrophilic surface: 131.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.