MMsINC Database Search


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MMsINC code: MMs01271490

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc2c(n1CCC#N)cccc2

InChI:

InChI=1/C20H16N4OS/c21-10-5-11-24-18-9-4-3-8-17(18)23-20(24)26-13-19(25)15-12-22-16-7-2-1-6-14(15)16/h1-4,6-9,12,22H,5,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5732 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -5.97017	SlogP: 4.67268	Reactive groups: 0

Topological Properties
Globularity: 0.0116571	Sterimol/B1: 2.44921	Sterimol/B2: 3.00491	Sterimol/B3: 5.59021
Sterimol/B4: 6.98439	Sterimol/L: 18.5776

Surface and Volume Properties
Accessible surface: 632.325	Positive charged surface: 339.623	Negative charged surface: 286.859	Volume: 337.875
Hydrophobic surface: 426.698	Hydrophilic surface: 205.627

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.