MMsINC Database Search


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MMsINC code: MMs02818502

Type: Ionized
Formula: C₁₂H₁₀N₂O₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(ccc1N)-c1cc(S(=O)(=O)[O-])c(N)cc1

InChI:

InChI=1/C12H12N2O6S2/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9034 kcal/mol

Physical Properties
Molecular Weight: 342.352 g/mol	logS: -3.4962	SlogP: 0.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0593598	Sterimol/B1: 2.1039	Sterimol/B2: 3.25532	Sterimol/B3: 4.87303
Sterimol/B4: 6.01852	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 496.404	Positive charged surface: 190.016	Negative charged surface: 301.215	Volume: 254.75
Hydrophobic surface: 189.289	Hydrophilic surface: 307.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs02818501
PUBCHEM-ZINC01672824