MMsINC Database Search


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MMsINC code: MMs00051781

Type: Ionized
Formula: C₈H₅F₂O₂S-

SMILES:

S(C(F)F)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2087 kcal/mol

Physical Properties
Molecular Weight: 203.188 g/mol	logS: -2.72	SlogP: 1.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0475282	Sterimol/B1: 2.56614	Sterimol/B2: 3.09309	Sterimol/B3: 3.09829
Sterimol/B4: 5.9568	Sterimol/L: 11.5422

Surface and Volume Properties
Accessible surface: 351.984	Positive charged surface: 124.072	Negative charged surface: 227.912	Volume: 160
Hydrophobic surface: 152.584	Hydrophilic surface: 199.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00051780
APOLLO-ZINC02382196