MMsINC Database Search


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MMsINC code: MMs00166501

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1cncc1-c1nc2c(n1CC(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H16N4OS/c1-13-6-8-14(9-7-13)21-18(24)11-23-16-5-3-2-4-15(16)22-19(23)17-10-20-12-25-17/h2-10,12H,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8907 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.69303	SlogP: 4.37332	Reactive groups: 0

Topological Properties
Globularity: 0.118039	Sterimol/B1: 2.55768	Sterimol/B2: 5.1329	Sterimol/B3: 5.15111
Sterimol/B4: 7.70633	Sterimol/L: 15.4271

Surface and Volume Properties
Accessible surface: 596.819	Positive charged surface: 365.028	Negative charged surface: 231.791	Volume: 324
Hydrophobic surface: 495.743	Hydrophilic surface: 101.076

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.