logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04380099

 MMsINC code: MMs01135335
Type: Neutral
Formula: C21H21FN4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)Nc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H21FN4OS/c1-14-4-10-17(11-5-14)23-20(27)18-3-2-12-26(18)21-24-19(25-28-21)13-15-6-8-16(22)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,27)/t18-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=157.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.20296  SlogP: 4.18389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713271  Sterimol/B1: 3.30843  Sterimol/B2: 3.43506  Sterimol/B3: 4.60577
  Sterimol/B4: 9.23615  Sterimol/L: 17.065 
 
 Surface and Volume Properties
  Accessible surface: 691.005  Positive charged surface: 437.656  Negative charged surface: 253.349  Volume: 367.5
  Hydrophobic surface: 619.566  Hydrophilic surface: 71.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.