MMsINC Database Search


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MMsINC code: MMs02072273

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

s1cc(nc1-c1ccc(F)cc1)CCNC(=O)c1ccccc1OCC

InChI:

InChI=1/C20H19FN2O2S/c1-2-25-18-6-4-3-5-17(18)19(24)22-12-11-16-13-26-20(23-16)14-7-9-15(21)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2931 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.74116	SlogP: 4.32037	Reactive groups: 0

Topological Properties
Globularity: 0.0405608	Sterimol/B1: 2.21047	Sterimol/B2: 2.72849	Sterimol/B3: 4.61127
Sterimol/B4: 8.86703	Sterimol/L: 18.5697

Surface and Volume Properties
Accessible surface: 652.773	Positive charged surface: 376.483	Negative charged surface: 276.29	Volume: 344.75
Hydrophobic surface: 579.215	Hydrophilic surface: 73.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.