MMsINC Database Search


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MMsINC code: MMs00255726

Type: Ionized
Formula: C₁₀H₇NO₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(N)cc2c1cccc2S(=O)(=O)[O-]

InChI:

InChI=1/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6512 kcal/mol

Physical Properties
Molecular Weight: 301.299 g/mol	logS: -3.22682	SlogP: 0.2302	Reactive groups: 0

Topological Properties
Globularity: 0.0403611	Sterimol/B1: 2.52053	Sterimol/B2: 3.04816	Sterimol/B3: 3.04841
Sterimol/B4: 7.718	Sterimol/L: 12.4517

Surface and Volume Properties
Accessible surface: 428.397	Positive charged surface: 129.526	Negative charged surface: 288.802	Volume: 216.5
Hydrophobic surface: 157.005	Hydrophilic surface: 271.392

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:

MMs00255725
ASINEX-ZINC01683641