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MMsINC code: MMs01539198

Type: Neutral
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)=47.2979 kcal/mol

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

Topological Properties
Globularity: 0.0437584	Sterimol/B1: 2.43771	Sterimol/B2: 3.15614	Sterimol/B3: 3.88126
Sterimol/B4: 4.87707	Sterimol/L: 18.1841

Surface and Volume Properties
Accessible surface: 534.291	Positive charged surface: 229.014	Negative charged surface: 305.278	Volume: 255.625
Hydrophobic surface: 235.577	Hydrophilic surface: 298.714

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

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Ions/Tautomers related molecules

MMs01539199
ENAMINE-ZINC04397360