MMsINC Database Search


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MMsINC code: MMs02024615

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccccc1F

InChI:

InChI=1/C19H17FN2O2S/c1-24-15-8-6-13(7-9-15)19-22-14(12-25-19)10-11-21-18(23)16-4-2-3-5-17(16)20/h2-9,12H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8782 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -5.41395	SlogP: 3.93027	Reactive groups: 0

Topological Properties
Globularity: 0.0240933	Sterimol/B1: 2.01365	Sterimol/B2: 2.78018	Sterimol/B3: 3.74028
Sterimol/B4: 8.77312	Sterimol/L: 19.447

Surface and Volume Properties
Accessible surface: 625.968	Positive charged surface: 365.468	Negative charged surface: 260.5	Volume: 328.875
Hydrophobic surface: 564.287	Hydrophilic surface: 61.681

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.