MMsINC Database Search


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

MMsINC code: MMs02247371

Type: Neutral
Formula: C₁₃H₁₂O₄S₂

SMILES:

s1cccc1CC(Cc1sccc1)(C(O)=O)C(O)=O

InChI:

InChI=1/C13H12O4S2/c14-11(15)13(12(16)17,7-9-3-1-5-18-9)8-10-4-2-6-19-10/h1-6H,7-8H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2133 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.48534	SlogP: 2.75034	Reactive groups: 0

Topological Properties
Globularity: 0.140508	Sterimol/B1: 2.60377	Sterimol/B2: 4.07085	Sterimol/B3: 4.21421
Sterimol/B4: 4.93157	Sterimol/L: 13.4008

Surface and Volume Properties
Accessible surface: 459.315	Positive charged surface: 226.697	Negative charged surface: 232.619	Volume: 249.5
Hydrophobic surface: 353.261	Hydrophilic surface: 106.054

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02247372
NCID-ZINC01593046