MMsINC Database Search


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MMsINC code: MMs03239819

Type: Neutral
Formula: C₁₄H₁₂N₂S

SMILES:

s1cccc1\C=C\c1nc2c(n1C)cccc2

InChI:

InChI=1/C14H12N2S/c1-16-13-7-3-2-6-12(13)15-14(16)9-8-11-5-4-10-17-11/h2-10H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5328 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -3.58436	SlogP: 4.1644	Reactive groups: 0

Topological Properties
Globularity: 0.00387127	Sterimol/B1: 1.969	Sterimol/B2: 2.19929	Sterimol/B3: 2.51276
Sterimol/B4: 7.00267	Sterimol/L: 15.5372

Surface and Volume Properties
Accessible surface: 470.914	Positive charged surface: 246.832	Negative charged surface: 224.082	Volume: 235.75
Hydrophobic surface: 452.071	Hydrophilic surface: 18.843

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

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Ions/Tautomers related molecules: no related molecules available.