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


CHEMDIV-ZINC05108887

 MMsINC code: MMs00989859
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCCc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H22N4O2S/c1-3-19-23-24(21(27)17-12-18-16(25(17)19)9-11-28-18)13-20(26)22-10-8-15-6-4-14(2)5-7-15/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,22,26)

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)=92.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.81223  SlogP: 3.39749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728848  Sterimol/B1: 2.40554  Sterimol/B2: 4.15445  Sterimol/B3: 4.38233
  Sterimol/B4: 8.44405  Sterimol/L: 20.8431 
 
 Surface and Volume Properties
  Accessible surface: 683.051  Positive charged surface: 393.431  Negative charged surface: 289.62  Volume: 375.25
  Hydrophobic surface: 560.261  Hydrophilic surface: 122.79
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.