MMsINC Database Search


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MMsINC code: MMs00080668

Type: Tautomer
Formula: C₁₁H₈N₂S

SMILES:

s1cccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H8N2S/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8381 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -4.11279	SlogP: 3.2914	Reactive groups: 0

Topological Properties
Globularity: 2.86206e-07	Sterimol/B1: 2.17674	Sterimol/B2: 2.19326	Sterimol/B3: 3.34005
Sterimol/B4: 4.56318	Sterimol/L: 13.3732

Surface and Volume Properties
Accessible surface: 398.858	Positive charged surface: 195.507	Negative charged surface: 203.351	Volume: 186.75
Hydrophobic surface: 359.987	Hydrophilic surface: 38.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00080667
ASINEX-ZINC00133515