MMsINC Database Search


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MMsINC code: MMs01777674

Type: Neutral
Formula: C₂₀H₁₄FN₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc2OCCOc2cc1)/C#N)-c1ccc(F)cc1

InChI:

InChI=1/C20H14FN3O2S/c21-15-3-1-13(2-4-15)17-12-27-20(24-17)14(10-22)11-23-16-5-6-18-19(9-16)26-8-7-25-18/h1-6,9,11-12,23H,7-8H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.074 kcal/mol

Physical Properties
Molecular Weight: 379.415 g/mol	logS: -5.24998	SlogP: 4.69698	Reactive groups: 0

Topological Properties
Globularity: 0.00347249	Sterimol/B1: 2.88781	Sterimol/B2: 2.94799	Sterimol/B3: 4.11105
Sterimol/B4: 5.34587	Sterimol/L: 21.2098

Surface and Volume Properties
Accessible surface: 625.798	Positive charged surface: 328.326	Negative charged surface: 297.471	Volume: 338.875
Hydrophobic surface: 517.846	Hydrophilic surface: 107.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.