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| SMILES: | s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C23H29N3O2S/c27-22(23(28)25-18-9-3-1-2-4-10-18)24-16-20(21-12-7-15-29-21)26-14-13-17-8-5-6-11-19(17)26/h5-8,11-12,15,18,20H,1-4,9-10,13-14,16H2,(H,24,27)(H,25,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=160.768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.57 g/mol | logS: -5.40223 | SlogP: 3.90257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.078331 | Sterimol/B1: 2.46028 | Sterimol/B2: 3.90194 | Sterimol/B3: 4.37575 | |||
| Sterimol/B4: 10.8326 | Sterimol/L: 17.4331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.446 | Positive charged surface: 446.203 | Negative charged surface: 239.244 | Volume: 400.875 | |||
| Hydrophobic surface: 607.698 | Hydrophilic surface: 77.748 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.