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


CHEMBRIDGE-ZINC01147643

 MMsINC code: MMs00671689
Type: Neutral
Formula: C20H18N4O3S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CC)cc2)cc1
InChI:   InChI=1/C20H18N4O3S/c1-2-17(25)22-15-7-3-13(4-8-15)18(26)23-16-9-5-14(6-10-16)19(27)24-20-21-11-12-28-20/h3-12H,2H2,1H3,(H,22,25)(H,23,26)(H,21,24,27)

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)=103.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -5.20745  SlogP: 3.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114447  Sterimol/B1: 2.50984  Sterimol/B2: 3.04204  Sterimol/B3: 3.73484
  Sterimol/B4: 5.45779  Sterimol/L: 24.2992 
 
 Surface and Volume Properties
  Accessible surface: 678.976  Positive charged surface: 392.432  Negative charged surface: 286.544  Volume: 357.625
  Hydrophobic surface: 504.103  Hydrophilic surface: 174.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.