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ASINEX-ZINC04206583

MMsINC code: MMs00317727

Type: Neutral
Formula: C₉H₅FO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.201 g/mol	logS: -3.30261	SlogP: 2.7386	Reactive groups: 0

Topological Properties
Globularity: 1.15971e-07	Sterimol/B1: 2.18356	Sterimol/B2: 2.18644	Sterimol/B3: 2.56073
Sterimol/B4: 5.32053	Sterimol/L: 12.047

Surface and Volume Properties
Accessible surface: 350.825	Positive charged surface: 145.139	Negative charged surface: 200.15	Volume: 158.875
Hydrophobic surface: 249.915	Hydrophilic surface: 100.91

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

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Ions/Tautomers related molecules

MMs00317728
ASINEX-ZINC04206583