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MMsINC code: MMs01528875

Type: Neutral
Formula: C₁₂H₇FO₂S₂

SMILES:

s1c-2c(cc1C(O)=O)CSc1c-2cc(F)cc1

InChI:

InChI=1/C12H7FO2S2/c13-7-1-2-9-8(4-7)11-6(5-16-9)3-10(17-11)12(14)15/h1-4H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5766 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -4.99491	SlogP: 4.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0167762	Sterimol/B1: 2.84044	Sterimol/B2: 2.89001	Sterimol/B3: 3.78823
Sterimol/B4: 5.25856	Sterimol/L: 13.3268

Surface and Volume Properties
Accessible surface: 426.015	Positive charged surface: 185.181	Negative charged surface: 240.834	Volume: 213.5
Hydrophobic surface: 275.936	Hydrophilic surface: 150.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01528876
ENAMINE-ZINC03887715