MMsINC Database Search


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MMsINC code: MMs02132802

Type: Neutral
Formula: C₁₁H₈N₂S₂

SMILES:

s1ccc(CSc2ncccc2)c1C#N

InChI:

InChI=1/C11H8N2S2/c12-7-10-9(4-6-14-10)8-15-11-3-1-2-5-13-11/h1-6H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7772 kcal/mol

Physical Properties
Molecular Weight: 232.331 g/mol	logS: -3.3849	SlogP: 3.57348	Reactive groups: 0

Topological Properties
Globularity: 0.0997627	Sterimol/B1: 2.97889	Sterimol/B2: 3.30995	Sterimol/B3: 4.69606
Sterimol/B4: 5.67671	Sterimol/L: 13.7262

Surface and Volume Properties
Accessible surface: 439.687	Positive charged surface: 215.225	Negative charged surface: 224.462	Volume: 211.625
Hydrophobic surface: 326.904	Hydrophilic surface: 112.783

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.