MMsINC Database Search


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MMsINC code: MMs02032907

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

S(Cc1ncccc1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2881 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -4.73503	SlogP: 4.392	Reactive groups: 0

Topological Properties
Globularity: 0.0564148	Sterimol/B1: 2.097	Sterimol/B2: 2.49193	Sterimol/B3: 4.71948
Sterimol/B4: 9.81006	Sterimol/L: 16.5255

Surface and Volume Properties
Accessible surface: 601.357	Positive charged surface: 355.869	Negative charged surface: 239.543	Volume: 325.625
Hydrophobic surface: 446.967	Hydrophilic surface: 154.39

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.