MMsINC Database Search


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MMsINC code: MMs01248966

Type: Neutral
Formula: C₂₄H₁₉FN₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)c1ccc(F)cc1

InChI:

InChI=1/C24H19FN4O2S/c25-17-10-12-18(13-11-17)32(30,31)22-21-24(28-20-9-5-4-8-19(20)27-21)29(23(22)26)15-14-16-6-2-1-3-7-16/h1-13H,14-15,26H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.78 kcal/mol

Physical Properties
Molecular Weight: 446.506 g/mol	logS: -6.66745	SlogP: 4.64767	Reactive groups: 0

Topological Properties
Globularity: 0.0668115	Sterimol/B1: 3.44807	Sterimol/B2: 4.923	Sterimol/B3: 5.11351
Sterimol/B4: 9.07026	Sterimol/L: 17.3001

Surface and Volume Properties
Accessible surface: 693.015	Positive charged surface: 353.37	Negative charged surface: 339.645	Volume: 397.25
Hydrophobic surface: 582.599	Hydrophilic surface: 110.416

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: 0

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Ions/Tautomers related molecules: no related molecules available.