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


COMGENEX-ZINC04977419

 MMsINC code: MMs01172125
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccc(cc1)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4O3S/c1-12-4-6-14(7-5-12)18(26)21-13(2)17(25)22-20-24-23-19(28-20)15-8-10-16(27-3)11-9-15/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=98.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -7.00282  SlogP: 3.27912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103677  Sterimol/B1: 2.31588  Sterimol/B2: 2.94162  Sterimol/B3: 3.52377
  Sterimol/B4: 7.30065  Sterimol/L: 24.0125 
 
 Surface and Volume Properties
  Accessible surface: 694.05  Positive charged surface: 398.655  Negative charged surface: 295.395  Volume: 367.25
  Hydrophobic surface: 534.011  Hydrophilic surface: 160.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.