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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(O)=C2C(=O)Nc1c2c(ccc1OCC)cccc2 |
| InChI: | InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,16,19,25H,4H2,1-3H3,(H,22,24)(H,26,27)/t16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=191.948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -5.80633 | SlogP: 3.5669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740066 | Sterimol/B1: 2.54709 | Sterimol/B2: 3.90784 | Sterimol/B3: 4.14687 | |||
| Sterimol/B4: 9.76344 | Sterimol/L: 16.3694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.835 | Positive charged surface: 352.664 | Negative charged surface: 233.651 | Volume: 372.875 | |||
| Hydrophobic surface: 397.634 | Hydrophilic surface: 217.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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