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| SMILES: | s1c2c(cc1C([NH+]1CCCC1C(O)=O)c1cc(OC)c(OC)cc1)cccc2 |
| InChI: | InChI=1/C22H23NO4S/c1-26-17-10-9-15(12-18(17)27-2)21(23-11-5-7-16(23)22(24)25)20-13-14-6-3-4-8-19(14)28-20/h3-4,6,8-10,12-13,16,21H,5,7,11H2,1-2H3,(H,24,25)/p+1/t16-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.3053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.503 g/mol | logS: -5.30217 | SlogP: 3.2353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.277752 | Sterimol/B1: 2.18452 | Sterimol/B2: 2.4164 | Sterimol/B3: 7.17908 | |||
| Sterimol/B4: 9.56085 | Sterimol/L: 15.0928 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.093 | Positive charged surface: 460.846 | Negative charged surface: 192.793 | Volume: 381.5 | |||
| Hydrophobic surface: 566.073 | Hydrophilic surface: 93.02 | |||||
| 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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