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MMsINC code: MMs01228114

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

S(CC(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2895 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -4.28	SlogP: 3.0165	Reactive groups: 0

Topological Properties
Globularity: 0.00530587	Sterimol/B1: 2.37387	Sterimol/B2: 2.37525	Sterimol/B3: 3.49142
Sterimol/B4: 4.58213	Sterimol/L: 14.6912

Surface and Volume Properties
Accessible surface: 423.244	Positive charged surface: 207.741	Negative charged surface: 204.432	Volume: 203.25
Hydrophobic surface: 288.077	Hydrophilic surface: 135.167

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

MMs01228115
ENAMINE-ZINC00288839