MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01248887

Type: Neutral
Formula: C₂₃H₁₇FN₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)c1ccc(F)cc1

InChI:

InChI=1/C23H17FN4O2S/c24-16-10-12-17(13-11-16)31(29,30)21-20-23(27-19-9-5-4-8-18(19)26-20)28(22(21)25)14-15-6-2-1-3-7-15/h1-13H,14,25H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.614 kcal/mol

Physical Properties
Molecular Weight: 432.479 g/mol	logS: -6.60598	SlogP: 4.4533	Reactive groups: 0

Topological Properties
Globularity: 0.0917446	Sterimol/B1: 3.42318	Sterimol/B2: 3.58577	Sterimol/B3: 4.64884
Sterimol/B4: 9.87991	Sterimol/L: 16.2708

Surface and Volume Properties
Accessible surface: 651.811	Positive charged surface: 324.823	Negative charged surface: 326.988	Volume: 380.625
Hydrophobic surface: 538.471	Hydrophilic surface: 113.34

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.