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MMsINC code: MMs02542820

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

s1c(-c2ccccc2)c(cc1C(O)=O)C

InChI:

InChI=1/C12H10O2S/c1-8-7-10(12(13)14)15-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6622 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -3.7166	SlogP: 3.42172	Reactive groups: 0

Topological Properties
Globularity: 0.0520866	Sterimol/B1: 2.09269	Sterimol/B2: 2.11845	Sterimol/B3: 3.45985
Sterimol/B4: 6.15075	Sterimol/L: 13.3269

Surface and Volume Properties
Accessible surface: 414.218	Positive charged surface: 200.06	Negative charged surface: 214.157	Volume: 203.375
Hydrophobic surface: 315.168	Hydrophilic surface: 99.05

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

MMs02542821
OAKWOOD-ZINC00339052