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| SMILES: | S(=O)(=O)(NCC1CCC(CC1)C(=O)NC(C)(C)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C21H29N3O3S/c1-21(2,3)24-20(25)17-11-9-15(10-12-17)14-23-28(26,27)18-8-4-6-16-7-5-13-22-19(16)18/h4-8,13,15,17,23H,9-12,14H2,1-3H3,(H,24,25)/t15-,17+ |
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Potential Energy Epot(MMFF94)=59.3729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.547 g/mol | logS: -3.75433 | SlogP: 3.2342 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131067 | Sterimol/B1: 2.8323 | Sterimol/B2: 4.04022 | Sterimol/B3: 6.10809 | |||
| Sterimol/B4: 6.44861 | Sterimol/L: 17.1803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.136 | Positive charged surface: 402.61 | Negative charged surface: 235.388 | Volume: 388.125 | |||
| Hydrophobic surface: 494.076 | Hydrophilic surface: 149.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.