MMsINC Database Search


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MMsINC code: MMs02767130

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(-n2c3c(nc2C)cccc3)cc1

InChI:

InChI=1/C19H16N4O2S/c1-14-21-17-6-2-3-7-18(17)23(14)15-9-11-16(12-10-15)26(24,25)22-19-8-4-5-13-20-19/h2-13H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1263 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.2297	SlogP: 3.52972	Reactive groups: 0

Topological Properties
Globularity: 0.077559	Sterimol/B1: 2.60162	Sterimol/B2: 3.30818	Sterimol/B3: 3.81493
Sterimol/B4: 8.36011	Sterimol/L: 14.7504

Surface and Volume Properties
Accessible surface: 589.678	Positive charged surface: 319.062	Negative charged surface: 270.616	Volume: 330.375
Hydrophobic surface: 471.406	Hydrophilic surface: 118.272

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.