MMsINC Database Search


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MMsINC code: MMs02162990

Type: Neutral
Formula: C₁₂H₆ClF₃OS

SMILES:

ClC(=O)c1sc(C(F)(F)F)c(c1)-c1ccccc1

InChI:

InChI=1/C12H6ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5778 kcal/mol

Physical Properties
Molecular Weight: 290.692 g/mol	logS: -5.95355	SlogP: 5.1244	Reactive groups: 1

Topological Properties
Globularity: 0.0872339	Sterimol/B1: 2.8111	Sterimol/B2: 3.03382	Sterimol/B3: 3.95839
Sterimol/B4: 5.76492	Sterimol/L: 12.9529

Surface and Volume Properties
Accessible surface: 433.908	Positive charged surface: 115.621	Negative charged surface: 318.287	Volume: 218.125
Hydrophobic surface: 233.816	Hydrophilic surface: 200.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.