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| SMILES: | s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCCC[NH+](C)C |
| InChI: | InChI=1/C21H28N4O2S/c1-24(2)12-6-11-22-20(26)21(27)23-15-18(19-9-5-14-28-19)25-13-10-16-7-3-4-8-17(16)25/h3-5,7-9,14,18H,6,10-13,15H2,1-2H3,(H,22,26)(H,23,27)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.2508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.555 g/mol | logS: -3.49114 | SlogP: 0.71437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917831 | Sterimol/B1: 4.07631 | Sterimol/B2: 4.44644 | Sterimol/B3: 6.11682 | |||
| Sterimol/B4: 6.93539 | Sterimol/L: 18.3424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.054 | Positive charged surface: 508.312 | Negative charged surface: 200.743 | Volume: 400.125 | |||
| Hydrophobic surface: 573.149 | Hydrophilic surface: 135.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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