MMsINC Database Search


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MMsINC code: MMs00247495

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C19H21FN2O3S/c20-17-10-8-15(9-11-17)13-21-19(23)16-5-4-12-22(14-16)26(24,25)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1075 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -3.84275	SlogP: 2.8092	Reactive groups: 0

Topological Properties
Globularity: 0.11542	Sterimol/B1: 2.49872	Sterimol/B2: 3.51589	Sterimol/B3: 4.76173
Sterimol/B4: 8.14147	Sterimol/L: 15.8503

Surface and Volume Properties
Accessible surface: 616.508	Positive charged surface: 347.718	Negative charged surface: 268.789	Volume: 341.5
Hydrophobic surface: 517.608	Hydrophilic surface: 98.9

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.