MMsINC Database Search


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MMsINC code: MMs00140010

Type: Tautomer
Formula: C₁₄H₁₂N₂S

SMILES:

s1cccc1-c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C14H12N2S/c1-2-9-16-12-7-4-3-6-11(12)15-14(16)13-8-5-10-17-13/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8141 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -4.50303	SlogP: 4.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0537057	Sterimol/B1: 2.097	Sterimol/B2: 2.4018	Sterimol/B3: 3.94004
Sterimol/B4: 7.30888	Sterimol/L: 13.4169

Surface and Volume Properties
Accessible surface: 446.04	Positive charged surface: 235.953	Negative charged surface: 210.088	Volume: 235.375
Hydrophobic surface: 371.543	Hydrophilic surface: 74.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00140009
ASINEX-ZINC00572385