MMsINC Database Search


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MMsINC code: MMs01341026

Type: Ionized
Formula: C₁₃H₈FO₅S-

SMILES:

S(Oc1ccccc1F)(=O)(=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H9FO5S/c14-11-6-1-2-7-12(11)19-20(17,18)10-5-3-4-9(8-10)13(15)16/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.999 kcal/mol

Physical Properties
Molecular Weight: 295.266 g/mol	logS: -4.00704	SlogP: 0.9569	Reactive groups: 0

Topological Properties
Globularity: 0.0161607	Sterimol/B1: 2.3977	Sterimol/B2: 3.43454	Sterimol/B3: 3.53517
Sterimol/B4: 6.26062	Sterimol/L: 13.9201

Surface and Volume Properties
Accessible surface: 469.751	Positive charged surface: 177.039	Negative charged surface: 292.712	Volume: 236.25
Hydrophobic surface: 318.755	Hydrophilic surface: 150.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01341025
ENAMINE-ZINC03268477