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MMsINC code: MMs01730717

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

S=C(Cc1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C10H10O3S/c1-13-8-4-2-7(3-5-8)6-9(14)10(11)12/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0094 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -3.05076	SlogP: 1.69217	Reactive groups: 0

Topological Properties
Globularity: 0.0708495	Sterimol/B1: 2.68708	Sterimol/B2: 3.46277	Sterimol/B3: 3.73986
Sterimol/B4: 4.62834	Sterimol/L: 13.9838

Surface and Volume Properties
Accessible surface: 409.125	Positive charged surface: 249.175	Negative charged surface: 159.95	Volume: 190.875
Hydrophobic surface: 248.344	Hydrophilic surface: 160.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01730718
IBS-ZINC00139386