MMsINC Database Search


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MMsINC code: MMs00491781

Type: Tautomer
Formula: C₁₆H₁₂N₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C

InChI:

InChI=1/C16H12N2S/c1-11-7-8-14-15(9-11)19-16-17-13(10-18(14)16)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0715 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -5.78186	SlogP: 4.31232	Reactive groups: 0

Topological Properties
Globularity: 0.00287765	Sterimol/B1: 2.18496	Sterimol/B2: 2.51227	Sterimol/B3: 3.72464
Sterimol/B4: 5.0781	Sterimol/L: 16.5119

Surface and Volume Properties
Accessible surface: 491.708	Positive charged surface: 240.714	Negative charged surface: 250.994	Volume: 254
Hydrophobic surface: 448.723	Hydrophilic surface: 42.985

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:

MMs00491780
CHEMBLOCK-ZINC00059929