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| SMILES: | s1c2c(cc1C(N1CCCC1C(O)=O)c1cc(OCC)ccc1)cccc2 |
| InChI: | InChI=1/C22H23NO3S/c1-2-26-17-9-5-8-16(13-17)21(23-12-6-10-18(23)22(24)25)20-14-15-7-3-4-11-19(15)27-20/h3-5,7-9,11,13-14,18,21H,2,6,10,12H2,1H3,(H,24,25)/t18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.496 g/mol | logS: -5.60339 | SlogP: 5.0339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133993 | Sterimol/B1: 2.56741 | Sterimol/B2: 4.44416 | Sterimol/B3: 5.76477 | |||
| Sterimol/B4: 8.48765 | Sterimol/L: 15.5232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.455 | Positive charged surface: 409.826 | Negative charged surface: 223.75 | Volume: 365.25 | |||
| Hydrophobic surface: 542.63 | Hydrophilic surface: 93.825 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.