MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02394221

Type: Tautomer
Formula: C₁₃H₁₀O₃S

SMILES:

s1cccc1C(=O)\C=C(\O)/c1ccccc1O

InChI:

InChI=1/C13H10O3S/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-8,14-15H/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0259 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.08231	SlogP: 3.2355	Reactive groups: 1

Topological Properties
Globularity: 0.120951	Sterimol/B1: 2.32752	Sterimol/B2: 3.22783	Sterimol/B3: 5.30503
Sterimol/B4: 5.58487	Sterimol/L: 13.1834

Surface and Volume Properties
Accessible surface: 444.563	Positive charged surface: 222.645	Negative charged surface: 221.918	Volume: 221.75
Hydrophobic surface: 344.235	Hydrophilic surface: 100.328

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

search links for this molecule:

Parent related molecule:

MMs02394219
NCID-ZINC04705570