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MMsINC code: MMs02330564

Type: Neutral
Formula: C₁₀H₁₀O₄S

SMILES:

S=C(Cc1cccc(OC)c1O)C(O)=O

InChI:

InChI=1/C10H10O4S/c1-14-7-4-2-3-6(9(7)11)5-8(15)10(12)13/h2-4,11H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7131 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.68881	SlogP: 1.39777	Reactive groups: 0

Topological Properties
Globularity: 0.070752	Sterimol/B1: 2.48676	Sterimol/B2: 3.31497	Sterimol/B3: 3.89669
Sterimol/B4: 5.55691	Sterimol/L: 13.1099

Surface and Volume Properties
Accessible surface: 410.464	Positive charged surface: 249.943	Negative charged surface: 160.521	Volume: 196
Hydrophobic surface: 222.551	Hydrophilic surface: 187.913

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02330565
NCID-ZINC01700955