MMsINC Database Search


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MMsINC code: MMs03563378

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1cccnc1)c1ccc(F)cc1C

InChI:

InChI=1/C20H18FN3O3S/c1-14-11-16(21)8-9-19(14)28(26,27)24-18-7-3-2-6-17(18)20(25)23-13-15-5-4-10-22-12-15/h2-12,24H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5708 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.0761	SlogP: 4.10112	Reactive groups: 0

Topological Properties
Globularity: 0.123417	Sterimol/B1: 2.47951	Sterimol/B2: 2.56455	Sterimol/B3: 5.66401
Sterimol/B4: 8.68679	Sterimol/L: 16.1208

Surface and Volume Properties
Accessible surface: 612.439	Positive charged surface: 338.846	Negative charged surface: 273.593	Volume: 350.875
Hydrophobic surface: 502.181	Hydrophilic surface: 110.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.