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ALFAAESAR-ZINC00161220

MMsINC code: MMs00020440

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

S(C)c1ccccc1C(O)=O

InChI:

InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7044 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -2.37568	SlogP: 2.1067	Reactive groups: 0

Topological Properties
Globularity: 0.0171758	Sterimol/B1: 2.37269	Sterimol/B2: 2.37769	Sterimol/B3: 3.40646
Sterimol/B4: 5.595	Sterimol/L: 10.0538

Surface and Volume Properties
Accessible surface: 338.821	Positive charged surface: 181.718	Negative charged surface: 157.102	Volume: 154.375
Hydrophobic surface: 219.402	Hydrophilic surface: 119.419

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

MMs00020441
ALFAAESAR-ZINC00161220