MMsINC Database Search


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MMsINC code: MMs00421839

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccc(F)cc1)C

InChI:

InChI=1/C17H19FN2O3S/c1-13(14-6-4-3-5-7-14)19-17(21)12-20(24(2,22)23)16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3695 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -3.8611	SlogP: 2.5646	Reactive groups: 0

Topological Properties
Globularity: 0.133666	Sterimol/B1: 3.09842	Sterimol/B2: 3.33207	Sterimol/B3: 4.79619
Sterimol/B4: 7.37515	Sterimol/L: 14.7819

Surface and Volume Properties
Accessible surface: 578.978	Positive charged surface: 294.606	Negative charged surface: 284.372	Volume: 318.375
Hydrophobic surface: 471.786	Hydrophilic surface: 107.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.