MMsINC Database Search


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MMsINC code: MMs00499852

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

S(CC(=O)Nc1c2ncccc2ccc1)c1nc(cc(C)c1C#N)C

InChI:

InChI=1/C19H16N4OS/c1-12-9-13(2)22-19(15(12)10-20)25-11-17(24)23-16-7-3-5-14-6-4-8-21-18(14)16/h3-9H,11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5157 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.18261	SlogP: 3.84912	Reactive groups: 0

Topological Properties
Globularity: 0.0146571	Sterimol/B1: 2.53372	Sterimol/B2: 3.58027	Sterimol/B3: 4.57015
Sterimol/B4: 6.02756	Sterimol/L: 18.4527

Surface and Volume Properties
Accessible surface: 616.18	Positive charged surface: 365.648	Negative charged surface: 245.23	Volume: 329.5
Hydrophobic surface: 461.421	Hydrophilic surface: 154.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.