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MMsINC code: MMs03076214

Type: Ionized
Formula: C₁₆H₁₁FNO₆S-

SMILES:

S(=O)(=O)(N(CC(=O)[O-])C)c1cc2c(Oc3c(cc(F)cc3)C2=O)cc1

InChI:

InChI=1/C16H12FNO6S/c1-18(8-15(19)20)25(22,23)10-3-5-14-12(7-10)16(21)11-6-9(17)2-4-13(11)24-14/h2-7H,8H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0503 kcal/mol

Physical Properties
Molecular Weight: 364.329 g/mol	logS: -4.47147	SlogP: 0.5328	Reactive groups: 0

Topological Properties
Globularity: 0.080751	Sterimol/B1: 2.40875	Sterimol/B2: 3.9499	Sterimol/B3: 4.83917
Sterimol/B4: 6.28761	Sterimol/L: 16.5048

Surface and Volume Properties
Accessible surface: 540.357	Positive charged surface: 252.66	Negative charged surface: 287.697	Volume: 291.25
Hydrophobic surface: 352.746	Hydrophilic surface: 187.611

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:

MMs03076213
PUBCHEM-ZINC03789067