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MMsINC code: MMs01533917

Type: Neutral
Formula: C₇H₅F₂NO₂S

SMILES:

S(C(F)F)c1ncccc1C(O)=O

InChI:

InChI=1/C7H5F2NO2S/c8-7(9)13-5-4(6(11)12)2-1-3-10-5/h1-3,7H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5965 kcal/mol

Physical Properties
Molecular Weight: 205.184 g/mol	logS: -1.51267	SlogP: 2.5144	Reactive groups: 0

Topological Properties
Globularity: 0.0296036	Sterimol/B1: 2.46799	Sterimol/B2: 2.63725	Sterimol/B3: 2.63988
Sterimol/B4: 6.46495	Sterimol/L: 10.0574

Surface and Volume Properties
Accessible surface: 345.244	Positive charged surface: 180.965	Negative charged surface: 164.279	Volume: 154.875
Hydrophobic surface: 148.812	Hydrophilic surface: 196.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01533918
ENAMINE-ZINC04206002