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MMsINC code: MMs03243432

Type: Neutral
Formula: C₁₆H₁₄N₂S₂

SMILES:

S(\C(=C(/SC)\Nc1ccccc1)\C#N)c1ccccc1

InChI:

InChI=1/C16H14N2S2/c1-19-16(18-13-8-4-2-5-9-13)15(12-17)20-14-10-6-3-7-11-14/h2-11,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3277 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -6.05921	SlogP: 4.94648	Reactive groups: 0

Topological Properties
Globularity: 0.116405	Sterimol/B1: 2.46786	Sterimol/B2: 2.47826	Sterimol/B3: 5.77251
Sterimol/B4: 7.22149	Sterimol/L: 14.5745

Surface and Volume Properties
Accessible surface: 535.56	Positive charged surface: 254.433	Negative charged surface: 281.127	Volume: 288.375
Hydrophobic surface: 407.471	Hydrophilic surface: 128.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03243433
PUBCHEM-ZINC05335887