Type: Neutral
Formula: C22H22N6OS
SMILES: |
S(CC(=O)Nc1n[nH]c(c1)C)c1nc(NCCc2ccccc2)c2c(n1)cccc2 |
InChI: |
InChI=1/C22H22N6OS/c1-15-13-19(28-27-15)25-20(29)14-30-22-24-18-10-6-5-9-17(18)21(26-22)23-12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,23,24,26)(H2,25,27,28,29) |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 418.525 g/mol | logS: -6.75177 | SlogP: 4.04669 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.021647 | Sterimol/B1: 3.61511 | Sterimol/B2: 3.6203 | Sterimol/B3: 3.79183 |
Sterimol/B4: 11.5448 | Sterimol/L: 19.1222 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 742.685 | Positive charged surface: 443.926 | Negative charged surface: 293.223 | Volume: 397 |
Hydrophobic surface: 534.295 | Hydrophilic surface: 208.39 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 0 | | | |
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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. | | | |