MMsINC Database Search


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MMsINC code: MMs00046733

Type: Neutral
Formula: C₁₂H₁₄N₂S₂

SMILES:

S(CC)C(SCC)=C(C#N)c1ncccc1

InChI:

InChI=1/C12H14N2S2/c1-3-15-12(16-4-2)10(9-13)11-7-5-6-8-14-11/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7159 kcal/mol

Physical Properties
Molecular Weight: 250.39 g/mol	logS: -3.90569	SlogP: 3.77998	Reactive groups: 0

Topological Properties
Globularity: 0.0954934	Sterimol/B1: 2.55002	Sterimol/B2: 3.99008	Sterimol/B3: 4.26255
Sterimol/B4: 7.35143	Sterimol/L: 13.3037

Surface and Volume Properties
Accessible surface: 488.963	Positive charged surface: 303.895	Negative charged surface: 185.068	Volume: 244.75
Hydrophobic surface: 337.002	Hydrophilic surface: 151.961

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.