MMsINC Database Search


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MMsINC code: MMs03030906

Type: Ionized
Formula: C₈H₄ClNO₈S₂-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3447 kcal/mol

Physical Properties
Molecular Weight: 341.704 g/mol	logS: -2.39949	SlogP: 0.1476	Reactive groups: 0

Topological Properties
Globularity: 0.04067	Sterimol/B1: 3.30026	Sterimol/B2: 3.37142	Sterimol/B3: 3.82843
Sterimol/B4: 6.21868	Sterimol/L: 12.7176

Surface and Volume Properties
Accessible surface: 439.565	Positive charged surface: 84.535	Negative charged surface: 349.764	Volume: 215.625
Hydrophobic surface: 163.516	Hydrophilic surface: 276.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03030905
PUBCHEM-ZINC03640033