MMsINC Database Search


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MMsINC code: MMs00426159

Type: Ionized
Formula: C₁₁H₇FNO₂S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccccc1F

InChI:

InChI=1/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5792 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -3.93131	SlogP: 1.62112	Reactive groups: 0

Topological Properties
Globularity: 0.0398498	Sterimol/B1: 2.30954	Sterimol/B2: 2.41948	Sterimol/B3: 3.393
Sterimol/B4: 5.93008	Sterimol/L: 13.3094

Surface and Volume Properties
Accessible surface: 412.189	Positive charged surface: 186.076	Negative charged surface: 226.112	Volume: 199.875
Hydrophobic surface: 317.799	Hydrophilic surface: 94.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00426158
ASINEX-ZINC04993663