MMsINC Database Search


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MMsINC code: MMs00176351

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C19H20N4OS/c1-3-14-9-11-16(12-10-14)20-17(24)13-25-19-22-21-18(23(19)2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8741 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -7.17176	SlogP: 4.13447	Reactive groups: 0

Topological Properties
Globularity: 0.0142594	Sterimol/B1: 2.39557	Sterimol/B2: 3.87783	Sterimol/B3: 3.95778
Sterimol/B4: 3.97017	Sterimol/L: 22.6534

Surface and Volume Properties
Accessible surface: 629.965	Positive charged surface: 383.868	Negative charged surface: 246.097	Volume: 342.125
Hydrophobic surface: 491.946	Hydrophilic surface: 138.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.