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ASINEX-ZINC00253416

MMsINC code: MMs00100178

Type: Neutral
Formula: C₈H₈O₂S

SMILES:

s1c2CCCc2cc1C(O)=O

InChI:

InChI=1/C8H8O2S/c9-8(10)7-4-5-2-1-3-6(5)11-7/h4H,1-3H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.109 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -1.73454	SlogP: 1.93494	Reactive groups: 0

Topological Properties
Globularity: 0.0414702	Sterimol/B1: 2.53028	Sterimol/B2: 2.58096	Sterimol/B3: 2.90143
Sterimol/B4: 4.73196	Sterimol/L: 11.5523

Surface and Volume Properties
Accessible surface: 341.245	Positive charged surface: 206.777	Negative charged surface: 134.468	Volume: 149.25
Hydrophobic surface: 240.599	Hydrophilic surface: 100.646

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

MMs00100179
ASINEX-ZINC00253416