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MMsINC code: MMs03618102

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

s1cccc1/C(=C\c1cc(O)c(O)cc1)/C(O)=O

InChI:

InChI=1/C13H10O4S/c14-10-4-3-8(7-11(10)15)6-9(13(16)17)12-2-1-5-18-12/h1-7,14-15H,(H,16,17)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6393 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.72036	SlogP: 2.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0785276	Sterimol/B1: 3.00195	Sterimol/B2: 3.34446	Sterimol/B3: 4.26355
Sterimol/B4: 4.90313	Sterimol/L: 14.3302

Surface and Volume Properties
Accessible surface: 457.841	Positive charged surface: 245.046	Negative charged surface: 212.796	Volume: 227.875
Hydrophobic surface: 291.226	Hydrophilic surface: 166.615

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03618103
PUBCHEM-ZINC06222043