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MMsINC code: MMs01658628

Type: Ionized
Formula: C₁₇H₁₆FN₂O₆S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(OCC(=O)Nc2cc(F)c(cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C17H17FN2O6S/c1-10-3-4-11(7-14(10)18)20-16(21)9-26-17(22)13-8-12(27(19,23)24)5-6-15(13)25-2/h3-8H,9H2,1-2H3,(H3,19,20,21,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7199 kcal/mol

Physical Properties
Molecular Weight: 395.387 g/mol	logS: -4.51987	SlogP: 1.90982	Reactive groups: 0

Topological Properties
Globularity: 0.0451493	Sterimol/B1: 2.66425	Sterimol/B2: 4.43564	Sterimol/B3: 5.05362
Sterimol/B4: 6.54861	Sterimol/L: 18.2783

Surface and Volume Properties
Accessible surface: 650.573	Positive charged surface: 347.511	Negative charged surface: 303.062	Volume: 331.5
Hydrophobic surface: 455.894	Hydrophilic surface: 194.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01658627
ENAMINE-ZINC06120537