MMsINC Database Search


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MMsINC code: MMs02816004

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

s1c2ncccc2nc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7984 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -4.26201	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 2.29203e-07	Sterimol/B1: 2.17967	Sterimol/B2: 2.19033	Sterimol/B3: 3.5844
Sterimol/B4: 4.26399	Sterimol/L: 13.9224

Surface and Volume Properties
Accessible surface: 410.285	Positive charged surface: 217.787	Negative charged surface: 192.498	Volume: 200.125
Hydrophobic surface: 359.604	Hydrophilic surface: 50.681

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.