MMsINC Database Search


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MMsINC code: MMs02712399

Type: Neutral
Formula: C₁₂H₈ClF₂N₃S

SMILES:

Clc1ccc(nc1)NC(=S)Nc1ccc(F)cc1F

InChI:

InChI=1/C12H8ClF2N3S/c13-7-1-4-11(16-6-7)18-12(19)17-10-3-2-8(14)5-9(10)15/h1-6H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.086 kcal/mol

Physical Properties
Molecular Weight: 299.732 g/mol	logS: -4.84606	SlogP: 3.8221	Reactive groups: 0

Topological Properties
Globularity: 0.0235932	Sterimol/B1: 2.23371	Sterimol/B2: 2.63588	Sterimol/B3: 3.26155
Sterimol/B4: 5.29523	Sterimol/L: 15.6664

Surface and Volume Properties
Accessible surface: 475.599	Positive charged surface: 215.684	Negative charged surface: 259.916	Volume: 237.125
Hydrophobic surface: 383.983	Hydrophilic surface: 91.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.