MMsINC Database Search


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MMsINC code: MMs01388159

Type: Tautomer
Formula: C₁₈H₁₄N₂S

SMILES:

s1c(ccc1C)-c1nc(c2n1C=CC=C2)-c1ccccc1

InChI:

InChI=1/C18H14N2S/c1-13-10-11-16(21-13)18-19-17(14-7-3-2-4-8-14)15-9-5-6-12-20(15)18/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2053 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -5.9536	SlogP: 5.08452	Reactive groups: 0

Topological Properties
Globularity: 0.0187525	Sterimol/B1: 2.51836	Sterimol/B2: 2.92427	Sterimol/B3: 4.19605
Sterimol/B4: 6.67365	Sterimol/L: 15.9837

Surface and Volume Properties
Accessible surface: 523.693	Positive charged surface: 272.073	Negative charged surface: 251.62	Volume: 284.625
Hydrophobic surface: 516.806	Hydrophilic surface: 6.8869999999999

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01388158
ENAMINE-ZINC03348780