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| SMILES: | Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCC[NH +](CCCC)C |
| InChI: | InChI=1/C29H32ClN3O4S/c1-3-4-16-32(2)17-8-15-31-28(34)22-13-14-27-25(19-22)33(20-21-9-7-10-23(30)18-21)29(35)24-11-5-6-12-26(24)38(27,36)37/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,31,34)/p+1 |
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Potential Energy Epot(MMFF94)=96.5875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.119 g/mol | logS: -7.33572 | SlogP: 4.0343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527967 | Sterimol/B1: 4.46279 | Sterimol/B2: 4.55138 | Sterimol/B3: 6.22085 | |||
| Sterimol/B4: 8.32778 | Sterimol/L: 22.6577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 863.21 | Positive charged surface: 525.885 | Negative charged surface: 337.325 | Volume: 521 | |||
| Hydrophobic surface: 690.941 | Hydrophilic surface: 172.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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