MMsINC Database Search


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MMsINC code: MMs02411175

Type: Neutral
Formula: C₁₀H₉F₃O₂S

SMILES:

s1c(C)c(cc1C)C(=O)CC(=O)C(F)(F)F

InChI:

InChI=1/C10H9F3O2S/c1-5-3-7(6(2)16-5)8(14)4-9(15)10(11,12)13/h3H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0762 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -3.26658	SlogP: 3.48904	Reactive groups: 1

Topological Properties
Globularity: 0.0370856	Sterimol/B1: 2.29372	Sterimol/B2: 2.63676	Sterimol/B3: 2.63957
Sterimol/B4: 7.03605	Sterimol/L: 12.8732

Surface and Volume Properties
Accessible surface: 417.369	Positive charged surface: 165.28	Negative charged surface: 252.09	Volume: 199
Hydrophobic surface: 257.122	Hydrophilic surface: 160.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02411176 NCID-ZINC04876960	MMs02411179 NCID-ZINC04876960	MMs02411177 NCID-ZINC04876960
MMs02411178 NCID-ZINC04876960