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


CHEMDIV-ZINC05108599

 MMsINC code: MMs00989742
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(C(=O)NCc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-12-4-6-15(7-5-12)11-21-19(25)13(2)24-20(26)17-10-18-16(8-9-27-18)23(17)14(3)22-24/h4-10,13H,11H2,1-3H3,(H,21,25)/t13-/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)=94.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.8762  SlogP: 3.61982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442798  Sterimol/B1: 3.70835  Sterimol/B2: 4.40319  Sterimol/B3: 4.67358
  Sterimol/B4: 4.67408  Sterimol/L: 20.7441 
 
 Surface and Volume Properties
  Accessible surface: 660.546  Positive charged surface: 352.28  Negative charged surface: 308.267  Volume: 359.125
  Hydrophobic surface: 548.288  Hydrophilic surface: 112.258
 
 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.