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AURORAFEINCHEMIE-ZINC06666990

MMsINC code: MMs00479419

Type: Neutral
Formula: C₇H₈O₂S

SMILES:

s1ccc(CC)c1C(O)=O

InChI:

InChI=1/C7H8O2S/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.205 g/mol	logS: -1.83664	SlogP: 2.00867	Reactive groups: 0

Topological Properties
Globularity: 0.135772	Sterimol/B1: 2.10858	Sterimol/B2: 2.53949	Sterimol/B3: 3.38042
Sterimol/B4: 6.82123	Sterimol/L: 9.36232

Surface and Volume Properties
Accessible surface: 325.128	Positive charged surface: 174.726	Negative charged surface: 150.402	Volume: 141.25
Hydrophobic surface: 218.436	Hydrophilic surface: 106.692

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

MMs00479420
AURORAFEINCHEMIE-ZINC06666990