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ENAMINE-ZINC04205620

MMsINC code: MMs01533791

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

S(CC)c1ccccc1C(O)=O

InChI:

InChI=1/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9974 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.70289	SlogP: 2.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0209702	Sterimol/B1: 2.37675	Sterimol/B2: 2.37749	Sterimol/B3: 4.21295
Sterimol/B4: 5.33193	Sterimol/L: 11.2591

Surface and Volume Properties
Accessible surface: 370.85	Positive charged surface: 221.349	Negative charged surface: 149.501	Volume: 171.375
Hydrophobic surface: 236.582	Hydrophilic surface: 134.268

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

MMs01533792
ENAMINE-ZINC04205620