MMsINC Database Search


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MMsINC code: MMs00594006

Type: Neutral
Formula: C₁₄H₁₂N₂S₂

SMILES:

s1cc(c2c1ncnc2SCC)-c1ccccc1

InChI:

InChI=1/C14H12N2S2/c1-2-17-13-12-11(10-6-4-3-5-7-10)8-18-14(12)16-9-15-13/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3759 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -6.63892	SlogP: 4.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0880954	Sterimol/B1: 1.969	Sterimol/B2: 2.63217	Sterimol/B3: 3.42776
Sterimol/B4: 9.5469	Sterimol/L: 11.3148

Surface and Volume Properties
Accessible surface: 462.847	Positive charged surface: 270.257	Negative charged surface: 187.572	Volume: 251.375
Hydrophobic surface: 365.393	Hydrophilic surface: 97.454

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.