MMsINC Database Search


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MMsINC code: MMs00264385

Type: Ionized
Formula: C₆H₆N₂O₄S₂-2

SMILES:

S(=O)([O-])(=[NH])c1cc(S(=O)([O-])=[NH])ccc1

InChI:

InChI=1/C6H6N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2-2,7,8,9,10,11,12)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.581 kcal/mol

Physical Properties
Molecular Weight: 234.256 g/mol	logS: -1.88688	SlogP: -0.3702	Reactive groups: 0

Topological Properties
Globularity: 0.122063	Sterimol/B1: 2.56283	Sterimol/B2: 3.06764	Sterimol/B3: 3.28186
Sterimol/B4: 6.01774	Sterimol/L: 10.8857

Surface and Volume Properties
Accessible surface: 375.028	Positive charged surface: 113.779	Negative charged surface: 261.249	Volume: 167.5
Hydrophobic surface: 165.123	Hydrophilic surface: 209.905

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:

MMs00264384
ASINEX-ZINC02165129