MMsINC Database Search


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MMsINC code: MMs00010934

Type: Ionized
Formula: C₆H₅NO₆S₂-2

SMILES:

S(=O)(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1N

InChI:

InChI=1/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5083 kcal/mol

Physical Properties
Molecular Weight: 251.239 g/mol	logS: -1.34894	SlogP: -0.923	Reactive groups: 0

Topological Properties
Globularity: 0.0538015	Sterimol/B1: 2.62942	Sterimol/B2: 3.05797	Sterimol/B3: 3.22143
Sterimol/B4: 5.663	Sterimol/L: 10.9921

Surface and Volume Properties
Accessible surface: 370.15	Positive charged surface: 101.148	Negative charged surface: 269.001	Volume: 167
Hydrophobic surface: 102.026	Hydrophilic surface: 268.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00010933
ACROSORGANICS-ZINC01687023