MMsINC Database Search


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MMsINC code: MMs00844649

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

s1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C12H8N2S/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4451 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.46631	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 1.81701e-07	Sterimol/B1: 2.18312	Sterimol/B2: 2.18688	Sterimol/B3: 3.04197
Sterimol/B4: 4.79747	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 412.804	Positive charged surface: 223.608	Negative charged surface: 189.195	Volume: 198.125
Hydrophobic surface: 363.684	Hydrophilic surface: 49.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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.