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ASINEX-ZINC00245897

MMsINC code: MMs00098477

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

s1cc(c2CCCCc12)C(O)=O

InChI:

InChI=1/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5492 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.09684	SlogP: 2.32504	Reactive groups: 0

Topological Properties
Globularity: 0.065568	Sterimol/B1: 2.88839	Sterimol/B2: 3.00195	Sterimol/B3: 3.10159
Sterimol/B4: 5.42142	Sterimol/L: 11.0411

Surface and Volume Properties
Accessible surface: 350.311	Positive charged surface: 213.972	Negative charged surface: 136.339	Volume: 165.625
Hydrophobic surface: 262.978	Hydrophilic surface: 87.333

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

MMs00098478
ASINEX-ZINC00245897