MMsINC Database Search


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MMsINC code: MMs00548034

Type: Neutral
Formula: C₁₃H₁₀N₂S

SMILES:

S=C=Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C13H10N2S/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0566 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -4.18879	SlogP: 4.1645	Reactive groups: 1

Topological Properties
Globularity: 0.0571089	Sterimol/B1: 2.73936	Sterimol/B2: 3.38346	Sterimol/B3: 4.17692
Sterimol/B4: 5.46014	Sterimol/L: 13.809

Surface and Volume Properties
Accessible surface: 437.977	Positive charged surface: 212.372	Negative charged surface: 225.605	Volume: 218.75
Hydrophobic surface: 304.261	Hydrophilic surface: 133.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.