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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)N |
| InChI: | InChI=1/C24H23N3O3S/c25-23(29)18-11-13-19(14-12-18)26-24(30)20-8-2-3-9-21(20)31-22(28)10-4-7-17-27-15-5-1-6-16-27/h1-3,5-6,8-9,11-16H,4,7,10,17H2,(H2-,25,26,29,30)/p+1 |
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Potential Energy Epot(MMFF94)=115.308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.54 g/mol | logS: -5.70698 | SlogP: 4.0809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0600428 | Sterimol/B1: 3.81484 | Sterimol/B2: 4.00267 | Sterimol/B3: 7.51808 | |||
| Sterimol/B4: 8.24707 | Sterimol/L: 17.5315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.573 | Positive charged surface: 462.61 | Negative charged surface: 286.963 | Volume: 411.625 | |||
| Hydrophobic surface: 545.016 | Hydrophilic surface: 204.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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.