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ACROSORGANICS-ZINC00084918

MMsINC code: MMs00003853

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

S(CC(O)=O)c1ccccc1

InChI:

InChI=1/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1501 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -2.40212	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0102074	Sterimol/B1: 2.37323	Sterimol/B2: 2.37686	Sterimol/B3: 3.37246
Sterimol/B4: 4.50209	Sterimol/L: 12.3396

Surface and Volume Properties
Accessible surface: 354.156	Positive charged surface: 179.942	Negative charged surface: 174.214	Volume: 155
Hydrophobic surface: 217.659	Hydrophilic surface: 136.497

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

MMs00003854
ACROSORGANICS-ZINC00084918