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ASINEX-ZINC04206583

MMsINC code: MMs00317728

Type: Ionized
Formula: C₉H₄FO₂S-

SMILES:

s1c2cc(F)ccc2cc1C(=O)[O-]

InChI:

InChI=1/C9H5FO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0142 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.193 g/mol	logS: -3.56306	SlogP: 1.4039	Reactive groups: 0

Topological Properties
Globularity: 1.59395e-08	Sterimol/B1: 2.18498	Sterimol/B2: 2.18502	Sterimol/B3: 2.5647
Sterimol/B4: 5.34539	Sterimol/L: 11.4277

Surface and Volume Properties
Accessible surface: 342.063	Positive charged surface: 117.878	Negative charged surface: 218.65	Volume: 156.375
Hydrophobic surface: 250.645	Hydrophilic surface: 91.418

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

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Parent related molecule:

MMs00317727
ASINEX-ZINC04206583