MMsINC Database Search


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

MMsINC code: MMs02307212

Type: Neutral
Formula: C₁₂H₁₂O₂S₂

SMILES:

s1cccc1CC(Cc1sccc1)C(O)=O

InChI:

InChI=1/C12H12O2S2/c13-12(14)9(7-10-3-1-5-15-10)8-11-4-2-6-16-11/h1-6,9H,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0221 kcal/mol

Physical Properties
Molecular Weight: 252.358 g/mol	logS: -2.61494	SlogP: 3.29554	Reactive groups: 0

Topological Properties
Globularity: 0.121977	Sterimol/B1: 3.06655	Sterimol/B2: 3.59907	Sterimol/B3: 4.20886
Sterimol/B4: 4.3727	Sterimol/L: 13.4322

Surface and Volume Properties
Accessible surface: 445.097	Positive charged surface: 230.628	Negative charged surface: 214.468	Volume: 225.75
Hydrophobic surface: 389.24	Hydrophilic surface: 55.857

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

MMs02307213
NCID-ZINC01671222