MMsINC Database Search


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

MMsINC code: MMs01015459

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccccc1F)c1nc2c(n1CC(=O)Nc1ccc(cc1)CC)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-2-16-7-9-18(10-8-16)26-22(29)14-28-21-13-25-12-11-20(21)27-23(28)30-15-17-5-3-4-6-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4396 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.11204	SlogP: 5.59657	Reactive groups: 0

Topological Properties
Globularity: 0.0865405	Sterimol/B1: 3.14914	Sterimol/B2: 4.38944	Sterimol/B3: 4.69718
Sterimol/B4: 10.6215	Sterimol/L: 16.8014

Surface and Volume Properties
Accessible surface: 720.567	Positive charged surface: 447.035	Negative charged surface: 273.532	Volume: 394.875
Hydrophobic surface: 598.436	Hydrophilic surface: 122.131

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.