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| SMILES: | s1c(cc(C(OCC)=O)c1NC(=O)CN1C(=O)C2(NC1=O)CCCCC2)-c1ccccc1 |
| InChI: | InChI=1/C23H25N3O5S/c1-2-31-20(28)16-13-17(15-9-5-3-6-10-15)32-19(16)24-18(27)14-26-21(29)23(25-22(26)30)11-7-4-8-12-23/h3,5-6,9-10,13H,2,4,7-8,11-12,14H2,1H3,(H,24,27)(H,25,30) |
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Potential Energy Epot(MMFF94)=62.5603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.535 g/mol | logS: -6.57119 | SlogP: 3.785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0249547 | Sterimol/B1: 2.52575 | Sterimol/B2: 3.39327 | Sterimol/B3: 4.58562 | |||
| Sterimol/B4: 11.6304 | Sterimol/L: 18.6931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.73 | Positive charged surface: 459.785 | Negative charged surface: 289.945 | Volume: 413.875 | |||
| Hydrophobic surface: 578.373 | Hydrophilic surface: 171.357 | |||||
| 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.