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| SMILES: | s1cc(nc1COc1ccccc1)-c1n(CC2CCCCC2)c(C)c(c1)C(=O)[O-] |
| InChI: | InChI=1/C23H26N2O3S/c1-16-19(23(26)27)12-21(25(16)13-17-8-4-2-5-9-17)20-15-29-22(24-20)14-28-18-10-6-3-7-11-18/h3,6-7,10-12,15,17H,2,4-5,8-9,13-14H2,1H3,(H,26,27)/p-1 |
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Potential Energy Epot(MMFF94)=63.1682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -5.32343 | SlogP: 4.97562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948981 | Sterimol/B1: 2.74545 | Sterimol/B2: 5.05264 | Sterimol/B3: 6.02451 | |||
| Sterimol/B4: 6.31611 | Sterimol/L: 18.0915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.726 | Positive charged surface: 390.148 | Negative charged surface: 279.578 | Volume: 397.375 | |||
| Hydrophobic surface: 563.467 | Hydrophilic surface: 106.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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