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| SMILES: | s1cccc1\C=C/1\S\C(\N(C\1=O)c1ccccc1)=C(/C(=O)NCC1OCCC1)\C#N |
| InChI: | InChI=1/C22H19N3O3S2/c23-13-18(20(26)24-14-16-8-4-10-28-16)22-25(15-6-2-1-3-7-15)21(27)19(30-22)12-17-9-5-11-29-17/h1-3,5-7,9,11-12,16H,4,8,10,14H2,(H,24,26)/b19-12-,22-18+/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=142.891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.544 g/mol | logS: -6.05381 | SlogP: 3.89938 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103113 | Sterimol/B1: 2.50448 | Sterimol/B2: 3.31359 | Sterimol/B3: 6.07954 | |||
| Sterimol/B4: 8.06762 | Sterimol/L: 18.6273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.752 | Positive charged surface: 367.212 | Negative charged surface: 287.54 | Volume: 387 | |||
| Hydrophobic surface: 492.325 | Hydrophilic surface: 162.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.