MMsINC Database Search


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MMsINC code: MMs03030905

Type: Neutral
Formula: C₈H₆ClNO₈S₂

SMILES:

Clc1c2c(n(S(O)(=O)=O)cc2)cc(OS(O)(=O)=O)c1O

InChI:

InChI=1/C8H6ClNO8S2/c9-7-4-1-2-10(19(12,13)14)5(4)3-6(8(7)11)18-20(15,16)17/h1-3,11H,(H,12,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.675 kcal/mol

Physical Properties
Molecular Weight: 343.72 g/mol	logS: -2.25645	SlogP: -0.2986	Reactive groups: 0

Topological Properties
Globularity: 0.060825	Sterimol/B1: 2.65974	Sterimol/B2: 3.78003	Sterimol/B3: 3.78949
Sterimol/B4: 6.42668	Sterimol/L: 12.1587

Surface and Volume Properties
Accessible surface: 450.936	Positive charged surface: 148	Negative charged surface: 297.923	Volume: 222.75
Hydrophobic surface: 161.896	Hydrophilic surface: 289.04

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03030906
PUBCHEM-ZINC03640033