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MMsINC code: MMs01539199

Type: Tautomer
Formula: C₁₂H₁₃F₃N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCN\C=C/C(=O)C(F)(F)F

InChI:

InChI=1/C12H13F3N2O3S/c13-12(14,15)11(18)6-8-17-7-5-9-1-3-10(4-2-9)21(16,19)20/h1-4,6,8,17H,5,7H2,(H2,16,19,20)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8675 kcal/mol

Physical Properties
Molecular Weight: 322.307 g/mol	logS: -3.10037	SlogP: 1.53107	Reactive groups: 1

Topological Properties
Globularity: 0.0485311	Sterimol/B1: 2.39886	Sterimol/B2: 2.64591	Sterimol/B3: 4.19587
Sterimol/B4: 4.5268	Sterimol/L: 17.4826

Surface and Volume Properties
Accessible surface: 526.785	Positive charged surface: 227.844	Negative charged surface: 298.941	Volume: 255.25
Hydrophobic surface: 247.245	Hydrophilic surface: 279.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01539198
ENAMINE-ZINC04397360