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


AURORAFEINCHEMIE-ZINC05451347

 MMsINC code: MMs00475492
Type: Neutral
Formula: C22H25FN4OS
SMILES:   S(CCC(NC(=O)C1(CCCC1)c1ccc(F)cc1)c1n2c(nn1)C=CC=C2)C
InChI:   InChI=1/C22H25FN4OS/c1-29-15-11-18(20-26-25-19-6-2-5-14-27(19)20)24-21(28)22(12-3-4-13-22)16-7-9-17(23)10-8-16/h2,5-10,14,18H,3-4,11-13,15H2,1H3,(H,24,28)/t18-/m0/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)=91.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.23789  SlogP: 4.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113111  Sterimol/B1: 2.51507  Sterimol/B2: 3.30735  Sterimol/B3: 4.54577
  Sterimol/B4: 12.9888  Sterimol/L: 15.46 
 
 Surface and Volume Properties
  Accessible surface: 657.998  Positive charged surface: 346.582  Negative charged surface: 311.416  Volume: 388
  Hydrophobic surface: 563.994  Hydrophilic surface: 94.004
 
 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.