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MMsINC code: MMs01718419

Type: Neutral
Formula: C₁₃H₉F₂NO₅S

SMILES:

S(=O)(=O)(Nc1c(F)cccc1F)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C13H9F2NO5S/c14-9-2-1-3-10(15)12(9)16-22(20,21)7-4-5-11(17)8(6-7)13(18)19/h1-6,16-17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4976 kcal/mol

Physical Properties
Molecular Weight: 329.279 g/mol	logS: -3.24413	SlogP: 2.1694	Reactive groups: 0

Topological Properties
Globularity: 0.215393	Sterimol/B1: 3.51035	Sterimol/B2: 3.61887	Sterimol/B3: 4.84653
Sterimol/B4: 6.92542	Sterimol/L: 11.7379

Surface and Volume Properties
Accessible surface: 471.107	Positive charged surface: 234.103	Negative charged surface: 237.005	Volume: 248.75
Hydrophobic surface: 266.384	Hydrophilic surface: 204.723

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01718420
ENAMINE-ZINC07002820