MMsINC Database Search


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MMsINC code: MMs00044272

Type: Ionized
Formula: C₈H₆FO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2974 kcal/mol

Physical Properties
Molecular Weight: 217.196 g/mol	logS: -2.0504	SlogP: -0.4073	Reactive groups: 0

Topological Properties
Globularity: 0.118387	Sterimol/B1: 2.202	Sterimol/B2: 3.60891	Sterimol/B3: 4.20016
Sterimol/B4: 5.31729	Sterimol/L: 10.7229

Surface and Volume Properties
Accessible surface: 353.347	Positive charged surface: 127.592	Negative charged surface: 225.755	Volume: 165
Hydrophobic surface: 224.076	Hydrophilic surface: 129.271

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

MMs00044271
APOLLO-ZINC00154127