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| SMILES: | S(=O)(=O)(CCC(=O)NCc1occc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C |
| InChI: | InChI=1/C21H24N2O5S/c1-14-11-16-12-18(6-7-19(16)23(14)21(25)15-4-5-15)29(26,27)10-8-20(24)22-13-17-3-2-9-28-17/h2-3,6-7,9,12,14-15H,4-5,8,10-11,13H2,1H3,(H,22,24)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.1594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.498 g/mol | logS: -4.01557 | SlogP: 2.71377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0360405 | Sterimol/B1: 2.50856 | Sterimol/B2: 3.52183 | Sterimol/B3: 4.82214 | |||
| Sterimol/B4: 6.51842 | Sterimol/L: 22.7344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.522 | Positive charged surface: 409.296 | Negative charged surface: 296.226 | Volume: 383.375 | |||
| Hydrophobic surface: 502.091 | Hydrophilic surface: 203.431 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.