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ACDBLOCKS-ZINC02582719

MMsINC code: MMs00001153

Type: Neutral
Formula: C₇H₈O₂S

SMILES:

s1c(ccc1C)CC(O)=O

InChI:

InChI=1/C7H8O2S/c1-5-2-3-6(10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.205 g/mol	logS: -1.53581	SlogP: 1.68359	Reactive groups: 0

Topological Properties
Globularity: 0.0858451	Sterimol/B1: 2.723	Sterimol/B2: 3.07502	Sterimol/B3: 3.21311
Sterimol/B4: 4.26868	Sterimol/L: 11.2722

Surface and Volume Properties
Accessible surface: 335.086	Positive charged surface: 187.967	Negative charged surface: 147.119	Volume: 143
Hydrophobic surface: 240.18	Hydrophilic surface: 94.906

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

MMs00001154
ACDBLOCKS-ZINC02582719