MMsINC Database Search


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

MMsINC code: MMs02222086

Type: Ionized
Formula: C₁₄H₈O₄S-2

SMILES:

S(c1c(cccc1C(=O)[O-])C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H10O4S/c15-13(16)10-7-4-8-11(14(17)18)12(10)19-9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2318 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -4.68984	SlogP: 0.5648	Reactive groups: 0

Topological Properties
Globularity: 0.163357	Sterimol/B1: 2.52925	Sterimol/B2: 4.6515	Sterimol/B3: 4.97722
Sterimol/B4: 5.42876	Sterimol/L: 11.6162

Surface and Volume Properties
Accessible surface: 445.65	Positive charged surface: 166.341	Negative charged surface: 279.309	Volume: 237.25
Hydrophobic surface: 277.865	Hydrophilic surface: 167.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02222085
NCID-ZINC01559273