MMsINC Database Search


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MMsINC code: MMs02411151

Type: Neutral
Formula: C₁₂H₉F₇O₂S

SMILES:

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

InChI:

InChI=1/C12H9F7O2S/c1-5-3-7(6(2)22-5)8(20)4-9(21)10(13,14)11(15,16)12(17,18)19/h3H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1262 kcal/mol

Physical Properties
Molecular Weight: 350.254 g/mol	logS: -4.67326	SlogP: 5.59944	Reactive groups: 1

Topological Properties
Globularity: 0.0473459	Sterimol/B1: 2.07108	Sterimol/B2: 3.28033	Sterimol/B3: 3.31399
Sterimol/B4: 7.37499	Sterimol/L: 13.9192

Surface and Volume Properties
Accessible surface: 484.33	Positive charged surface: 154.646	Negative charged surface: 329.684	Volume: 244.5
Hydrophobic surface: 247.446	Hydrophilic surface: 236.884

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02411152 NCID-ZINC04876946	MMs02411155 NCID-ZINC04876946	MMs02411154 NCID-ZINC04876946
MMs02411153 NCID-ZINC04876946