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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCC(CC1)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C22H29N3O3S/c1-16-9-11-19(12-10-16)24-22(26)18-7-4-14-25(15-18)29(27,28)20-8-2-5-17-6-3-13-23-21(17)20/h2-3,5-6,8,13,16,18-19H,4,7,9-12,14-15H2,1H3,(H,24,26)/t16-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.558 g/mol | logS: -4.35477 | SlogP: 3.3304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514674 | Sterimol/B1: 3.02363 | Sterimol/B2: 4.65408 | Sterimol/B3: 5.06913 | |||
| Sterimol/B4: 6.28661 | Sterimol/L: 19.5533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.455 | Positive charged surface: 455.406 | Negative charged surface: 211.214 | Volume: 393.5 | |||
| Hydrophobic surface: 562.69 | Hydrophilic surface: 108.765 | |||||
| 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.