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| SMILES: | s1cccc1-c1nc(SCC(=O)NC2CCCC(C)C2C)[nH]n1 |
| InChI: | InChI=1/C16H22N4OS2/c1-10-5-3-6-12(11(10)2)17-14(21)9-23-16-18-15(19-20-16)13-7-4-8-22-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,17,21)(H,18,19,20)/t10-,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.0358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.511 g/mol | logS: -6.27543 | SlogP: 3.5662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449014 | Sterimol/B1: 3.2915 | Sterimol/B2: 3.38089 | Sterimol/B3: 4.06977 | |||
| Sterimol/B4: 6.78538 | Sterimol/L: 18.7999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.258 | Positive charged surface: 375.715 | Negative charged surface: 240.544 | Volume: 327.875 | |||
| Hydrophobic surface: 424.501 | Hydrophilic surface: 191.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: no related molecules available.