MMsINC Database Search


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MMsINC code: MMs00042865

Type: Neutral
Formula: C₁₂H₇ClN₂S

SMILES:

Clc1ccc(Sc2ncc(cc2)C#N)cc1

InChI:

InChI=1/C12H7ClN2S/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4609 kcal/mol

Physical Properties
Molecular Weight: 246.721 g/mol	logS: -4.36848	SlogP: 3.75788	Reactive groups: 0

Topological Properties
Globularity: 0.115037	Sterimol/B1: 2.47618	Sterimol/B2: 3.77847	Sterimol/B3: 4.83685
Sterimol/B4: 5.00596	Sterimol/L: 14.1066

Surface and Volume Properties
Accessible surface: 452.346	Positive charged surface: 202.73	Negative charged surface: 249.616	Volume: 219.5
Hydrophobic surface: 329.903	Hydrophilic surface: 122.443

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.