MMsINC Database Search


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MMsINC code: MMs01334670

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂S

SMILES:

Clc1ccc(cc1NC(=S)Nc1ccccc1C)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2S/c1-9-4-2-3-5-12(9)20-14(22)21-13-8-10(15(17,18)19)6-7-11(13)16/h2-8H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.162 kcal/mol

Physical Properties
Molecular Weight: 344.788 g/mol	logS: -6.42	SlogP: 5.78762	Reactive groups: 0

Topological Properties
Globularity: 0.030917	Sterimol/B1: 2.72449	Sterimol/B2: 2.87282	Sterimol/B3: 3.69263
Sterimol/B4: 6.79577	Sterimol/L: 14.4859

Surface and Volume Properties
Accessible surface: 529.862	Positive charged surface: 208.453	Negative charged surface: 321.408	Volume: 281.375
Hydrophobic surface: 363.441	Hydrophilic surface: 166.421

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.