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| SMILES: | s1c2CCCCc2c2c1ncnc2NC(=O)c1ccccc1OC |
| InChI: | InChI=1/C18H17N3O2S/c1-23-13-8-4-2-6-11(13)17(22)21-16-15-12-7-3-5-9-14(12)24-18(15)20-10-19-16/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,19,20,21,22) |
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Potential Energy Epot(MMFF94)=89.4673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.419 g/mol | logS: -5.97311 | SlogP: 3.83094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0171303 | Sterimol/B1: 2.8726 | Sterimol/B2: 3.02001 | Sterimol/B3: 5.36754 | |||
| Sterimol/B4: 6.3641 | Sterimol/L: 15.2488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.596 | Positive charged surface: 377.081 | Negative charged surface: 178.101 | Volume: 310 | |||
| Hydrophobic surface: 452.259 | Hydrophilic surface: 108.337 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.