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MMsINC code: MMs01683286

Type: Tautomer
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C16H18FN3O3S/c1-11(16(21)20-15-5-3-2-4-14(15)17)19-10-12-6-8-13(9-7-12)24(18,22)23/h2-9,11,19H,10H2,1H3,(H,20,21)(H2,18,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7465 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.97061	SlogP: 1.8563	Reactive groups: 0

Topological Properties
Globularity: 0.0469249	Sterimol/B1: 2.2044	Sterimol/B2: 2.69891	Sterimol/B3: 4.51976
Sterimol/B4: 7.01154	Sterimol/L: 19.1318

Surface and Volume Properties
Accessible surface: 601.264	Positive charged surface: 323.066	Negative charged surface: 278.198	Volume: 309.25
Hydrophobic surface: 400.963	Hydrophilic surface: 200.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01683285
ENAMINE-ZINC06602150