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| SMILES: | s1cc(c2c1ncnc2NCCCCCC(O)=O)-c1ccccc1 |
| InChI: | InChI=1/C18H19N3O2S/c22-15(23)9-5-2-6-10-19-17-16-14(13-7-3-1-4-8-13)11-24-18(16)21-12-20-17/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,22,23)(H,19,20,21) |
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Potential Energy Epot(MMFF94)=47.5463 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.435 g/mol | logS: -5.56984 | SlogP: 4.4152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405964 | Sterimol/B1: 2.28448 | Sterimol/B2: 3.1992 | Sterimol/B3: 3.23661 | |||
| Sterimol/B4: 9.79348 | Sterimol/L: 17.7568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.522 | Positive charged surface: 367.16 | Negative charged surface: 220.9 | Volume: 321.75 | |||
| Hydrophobic surface: 415.62 | Hydrophilic surface: 176.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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
