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MMsINC code: MMs01421646

Type: Neutral
Formula: C₁₆H₁₆BrFN₂O₄S

SMILES:

Brc1cc(F)c(OCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C16H16BrFN2O4S/c17-12-3-6-15(14(18)9-12)24-10-16(21)20-8-7-11-1-4-13(5-2-11)25(19,22)23/h1-6,9H,7-8,10H2,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0632 kcal/mol

Physical Properties
Molecular Weight: 431.282 g/mol	logS: -5.04918	SlogP: 1.97327	Reactive groups: 0

Topological Properties
Globularity: 0.0261909	Sterimol/B1: 2.42012	Sterimol/B2: 3.26789	Sterimol/B3: 4.70317
Sterimol/B4: 4.81663	Sterimol/L: 22.6855

Surface and Volume Properties
Accessible surface: 646.26	Positive charged surface: 303.718	Negative charged surface: 342.542	Volume: 331.875
Hydrophobic surface: 454.733	Hydrophilic surface: 191.527

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

MMs01421647
ENAMINE-ZINC03404216