MMsINC Database Search


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

MMsINC code: MMs02356952

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

s1cc(Cc2ccccc2)c(c1)C(O)=O

InChI:

InChI=1/C12H10O2S/c13-12(14)11-8-15-7-10(11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3077 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.81096	SlogP: 3.03707	Reactive groups: 0

Topological Properties
Globularity: 0.12367	Sterimol/B1: 3.60187	Sterimol/B2: 3.6816	Sterimol/B3: 3.71857
Sterimol/B4: 4.92482	Sterimol/L: 12.9291

Surface and Volume Properties
Accessible surface: 412.917	Positive charged surface: 198.106	Negative charged surface: 214.811	Volume: 205
Hydrophobic surface: 326.605	Hydrophilic surface: 86.312

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02356953
NCID-ZINC01734672