MMsINC Database Search


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MMsINC code: MMs00590543

Type: Neutral
Formula: C₁₃H₉ClN₂S

SMILES:

Clc1cc(ccc1CSc1ncccc1)C#N

InChI:

InChI=1/C13H9ClN2S/c14-12-7-10(8-15)4-5-11(12)9-17-13-3-1-2-6-16-13/h1-7H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6486 kcal/mol

Physical Properties
Molecular Weight: 260.748 g/mol	logS: -4.31252	SlogP: 4.16538	Reactive groups: 0

Topological Properties
Globularity: 0.0701309	Sterimol/B1: 2.93665	Sterimol/B2: 3.49951	Sterimol/B3: 4.77657
Sterimol/B4: 4.90146	Sterimol/L: 16.3706

Surface and Volume Properties
Accessible surface: 475.455	Positive charged surface: 234.557	Negative charged surface: 240.897	Volume: 236.75
Hydrophobic surface: 356.506	Hydrophilic surface: 118.949

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.