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MMsINC code: MMs01520413

Type: Ionized
Formula: C₁₆H₁₆FN₂O₃S₂-

SMILES:

S(CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O3S2/c17-13-3-5-14(6-4-13)23-11-16(20)19-10-9-12-1-7-15(8-2-12)24(18,21)22/h1-8H,9-11H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7735 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.9542	SlogP: 2.24827	Reactive groups: 0

Topological Properties
Globularity: 0.02013	Sterimol/B1: 2.4529	Sterimol/B2: 3.06618	Sterimol/B3: 3.25901
Sterimol/B4: 5.05936	Sterimol/L: 21.3274

Surface and Volume Properties
Accessible surface: 626.353	Positive charged surface: 297.787	Negative charged surface: 328.566	Volume: 318.375
Hydrophobic surface: 439.784	Hydrophilic surface: 186.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01520412
ENAMINE-ZINC03598174