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| SMILES: | s1cc(c2c1cccc2)C([NH+]1CCCCC1C(O)=O)c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C23H25NO4S/c1-27-19-11-10-15(13-20(19)28-2)22(24-12-6-5-8-18(24)23(25)26)17-14-29-21-9-4-3-7-16(17)21/h3-4,7,9-11,13-14,18,22H,5-6,8,12H2,1-2H3,(H,25,26)/p+1/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.53 g/mol | logS: -5.35102 | SlogP: 3.6254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.274476 | Sterimol/B1: 3.63804 | Sterimol/B2: 4.4695 | Sterimol/B3: 6.52777 | |||
| Sterimol/B4: 9.42382 | Sterimol/L: 14.5643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.939 | Positive charged surface: 459.816 | Negative charged surface: 186.75 | Volume: 397 | |||
| Hydrophobic surface: 567.793 | Hydrophilic surface: 80.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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