MMsINC Database Search


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MMsINC code: MMs01394670

Type: Neutral
Formula: C₁₄H₉ClF₄N₂S

SMILES:

Clc1cc(C(F)(F)F)c(NC(=S)Nc2ccccc2F)cc1

InChI:

InChI=1/C14H9ClF4N2S/c15-8-5-6-11(9(7-8)14(17,18)19)20-13(22)21-12-4-2-1-3-10(12)16/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.69 kcal/mol

Physical Properties
Molecular Weight: 348.751 g/mol	logS: -6.55451	SlogP: 5.6183	Reactive groups: 0

Topological Properties
Globularity: 0.072289	Sterimol/B1: 2.34004	Sterimol/B2: 3.58638	Sterimol/B3: 4.75157
Sterimol/B4: 5.31415	Sterimol/L: 15.427

Surface and Volume Properties
Accessible surface: 507.192	Positive charged surface: 171.781	Negative charged surface: 335.411	Volume: 266
Hydrophobic surface: 349.389	Hydrophilic surface: 157.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.