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MMsINC code: MMs01384841

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(Nc2ccc(F)cc2C)C)cc1

InChI:

InChI=1/C16H18FN3O3S/c1-10-9-12(17)3-8-15(10)19-11(2)16(21)20-13-4-6-14(7-5-13)24(18,22)23/h3-9,11,19H,1-2H3,(H,20,21)(H2,18,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1543 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.18704	SlogP: 2.22062	Reactive groups: 0

Topological Properties
Globularity: 0.0511764	Sterimol/B1: 2.37487	Sterimol/B2: 2.64072	Sterimol/B3: 4.54672
Sterimol/B4: 6.63079	Sterimol/L: 18.4112

Surface and Volume Properties
Accessible surface: 587.582	Positive charged surface: 310.071	Negative charged surface: 277.511	Volume: 309.375
Hydrophobic surface: 396.822	Hydrophilic surface: 190.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01384842
ENAMINE-ZINC03343848