MMsINC Database Search


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

MMsINC code: MMs02356957

Type: Ionized
Formula: C₁₂H₉O₄S₂-

SMILES:

s1c(C(OCC)=O)c(cc1C(=O)[O-])-c1sccc1

InChI:

InChI=1/C12H10O4S2/c1-2-16-12(15)10-7(8-4-3-5-17-8)6-9(18-10)11(13)14/h3-6H,2H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3477 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -4.33219	SlogP: 2.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0588682	Sterimol/B1: 3.34163	Sterimol/B2: 3.69093	Sterimol/B3: 4.80175
Sterimol/B4: 7.26561	Sterimol/L: 12.5934

Surface and Volume Properties
Accessible surface: 481.944	Positive charged surface: 219.56	Negative charged surface: 262.384	Volume: 234.375
Hydrophobic surface: 339.317	Hydrophilic surface: 142.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02356956
NCID-ZINC01734674