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ASINEX-ZINC02559445

MMsINC code: MMs00274791

Type: Neutral
Formula: C₈H₁₀O₂S

SMILES:

s1cc(cc1CCC)C(O)=O

InChI:

InChI=1/C8H10O2S/c1-2-3-7-4-6(5-11-7)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.26898 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.232 g/mol	logS: -2.03841	SlogP: 2.39877	Reactive groups: 0

Topological Properties
Globularity: 0.0542564	Sterimol/B1: 2.4246	Sterimol/B2: 3.13162	Sterimol/B3: 3.3658
Sterimol/B4: 4.57748	Sterimol/L: 12.4137

Surface and Volume Properties
Accessible surface: 362.138	Positive charged surface: 204.239	Negative charged surface: 157.9	Volume: 159.875
Hydrophobic surface: 240.572	Hydrophilic surface: 121.566

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

MMs00274792
ASINEX-ZINC02559445