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| SMILES: | Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCC[NH +](CCC)CCC |
| InChI: | InChI=1/C30H34ClN3O4S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)39(28,37)38/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)/p+1 |
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Potential Energy Epot(MMFF94)=95.976 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 569.146 g/mol | logS: -7.34948 | SlogP: 4.4244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0974119 | Sterimol/B1: 2.61108 | Sterimol/B2: 3.7912 | Sterimol/B3: 7.37253 | |||
| Sterimol/B4: 8.68428 | Sterimol/L: 20.1206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 897.185 | Positive charged surface: 535.779 | Negative charged surface: 361.406 | Volume: 538 | |||
| Hydrophobic surface: 730.606 | Hydrophilic surface: 166.579 | |||||
| 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: 0 | ||||
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