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MMsINC code: MMs01643557

Type: Ionized
Formula: C₁₉H₁₃F₃NO₂S-

SMILES:

s1c2c(nc1/C(=C\c1ccc(cc1)C(F)(F)F)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C19H14F3NO2S/c20-19(21,22)14-8-5-12(6-9-14)11-13(7-10-17(24)25)18-23-15-3-1-2-4-16(15)26-18/h1-6,8-9,11H,7,10H2,(H,24,25)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1623 kcal/mol

Physical Properties
Molecular Weight: 376.378 g/mol	logS: -5.23536	SlogP: 4.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0580119	Sterimol/B1: 2.50232	Sterimol/B2: 2.82272	Sterimol/B3: 3.89617
Sterimol/B4: 8.39369	Sterimol/L: 17.3435

Surface and Volume Properties
Accessible surface: 596.364	Positive charged surface: 245.752	Negative charged surface: 350.613	Volume: 318.375
Hydrophobic surface: 375.63	Hydrophilic surface: 220.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01643556
ENAMINE-ZINC05865103