MMsINC Database Search


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MMsINC code: MMs00044271

Type: Neutral
Formula: C₈H₇FO₄S

SMILES:

S(=O)(=O)(C)c1ccc(F)cc1C(O)=O

InChI:

InChI=1/C8H7FO4S/c1-14(12,13)7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4177 kcal/mol

Physical Properties
Molecular Weight: 218.204 g/mol	logS: -1.78995	SlogP: 0.9274	Reactive groups: 0

Topological Properties
Globularity: 0.113875	Sterimol/B1: 2.34618	Sterimol/B2: 3.66975	Sterimol/B3: 4.39805
Sterimol/B4: 5.66788	Sterimol/L: 10.477

Surface and Volume Properties
Accessible surface: 355.131	Positive charged surface: 163.49	Negative charged surface: 191.641	Volume: 165.5
Hydrophobic surface: 224.339	Hydrophilic surface: 130.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00044272
APOLLO-ZINC00154127