MMsINC Database Search


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MMsINC code: MMs00010558

Type: Ionized
Formula: C₁₀H₇NO₆S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2c1cc(N)cc2

InChI:

InChI=1/C10H9NO6S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/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)=62.7727 kcal/mol

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

Topological Properties
Globularity: 0.0319287	Sterimol/B1: 2.53512	Sterimol/B2: 3.05693	Sterimol/B3: 3.21306
Sterimol/B4: 7.58323	Sterimol/L: 12.7186

Surface and Volume Properties
Accessible surface: 439.29	Positive charged surface: 135.858	Negative charged surface: 292.863	Volume: 216.625
Hydrophobic surface: 154.345	Hydrophilic surface: 284.945

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:

MMs00010557
ACROSORGANICS-ZINC01672949