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| SMILES: | S=C(N(CCc1c2c([nH]c1)cccc2)C(Nc1nc(cc(n1)C)C)=N)NCC |
| InChI: | InChI=1/C20H25N7S/c1-4-22-20(28)27(18(21)26-19-24-13(2)11-14(3)25-19)10-9-15-12-23-17-8-6-5-7-16(15)17/h5-8,11-12,23H,4,9-10H2,1-3H3,(H,22,28)(H2,21,24,25,26) |
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Potential Energy Epot(MMFF94)=51.6316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.535 g/mol | logS: -5.56431 | SlogP: 3.36048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640458 | Sterimol/B1: 2.48635 | Sterimol/B2: 3.43053 | Sterimol/B3: 5.03718 | |||
| Sterimol/B4: 9.90485 | Sterimol/L: 17.3443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.846 | Positive charged surface: 436.552 | Negative charged surface: 252.565 | Volume: 383.5 | |||
| Hydrophobic surface: 510.479 | Hydrophilic surface: 183.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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