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| SMILES: | S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CC1OCCC1)c1ccccc1F |
| InChI: | InChI=1/C23H25FN2O5S/c1-2-30-18-9-10-21-16(13-18)12-17(23(27)25-21)14-26(15-19-6-5-11-31-19)32(28,29)22-8-4-3-7-20(22)24/h3-4,7-10,12-13,19H,2,5-6,11,14-15H2,1H3,(H,25,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.9947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.526 g/mol | logS: -5.30027 | SlogP: 3.4298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0796125 | Sterimol/B1: 3.8977 | Sterimol/B2: 4.60298 | Sterimol/B3: 4.75782 | |||
| Sterimol/B4: 6.0721 | Sterimol/L: 19.3404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.32 | Positive charged surface: 458.156 | Negative charged surface: 233.164 | Volume: 412.375 | |||
| Hydrophobic surface: 555.358 | Hydrophilic surface: 135.962 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.