MMsINC Database Search


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MMsINC code: MMs01304909

Type: Tautomer
Formula: C₈H₄F₂NO₃S₂-

SMILES:

s1c2c(nc1C(S(=O)(=O)[O-])(F)F)cccc2

InChI:

InChI=1/C8H5F2NO3S2/c9-8(10,16(12,13)14)7-11-5-3-1-2-4-6(5)15-7/h1-4H,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5053 kcal/mol

Physical Properties
Molecular Weight: 264.252 g/mol	logS: -2.72674	SlogP: 2.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0704533	Sterimol/B1: 3.15202	Sterimol/B2: 3.30602	Sterimol/B3: 3.37442
Sterimol/B4: 4.77932	Sterimol/L: 12.6904

Surface and Volume Properties
Accessible surface: 396.478	Positive charged surface: 112.799	Negative charged surface: 283.679	Volume: 181.625
Hydrophobic surface: 206.444	Hydrophilic surface: 190.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01304908
ENAMINE-ZINC03202856