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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c2c(ccc1OCC)cccc2 |
| InChI: | InChI=1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=156.763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -5.67361 | SlogP: 2.4838 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157166 | Sterimol/B1: 2.43419 | Sterimol/B2: 4.26717 | Sterimol/B3: 4.72244 | |||
| Sterimol/B4: 10.5764 | Sterimol/L: 14.6772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.906 | Positive charged surface: 330.702 | Negative charged surface: 271.008 | Volume: 373.125 | |||
| Hydrophobic surface: 418.45 | Hydrophilic surface: 227.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
