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


ENAMINE-ZINC03269554

 MMsINC code: MMs01341626
Type: Neutral
Formula: C20H18N4O7S3
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NC(=O)c1cc(S(=O)(=O)
N2CCCC2)ccc1
InChI:   InChI=1/C20H18N4O7S3/c25-19(14-4-3-5-17(12-14)34(30,31)23-10-1-2-11-23)22-20-21-13-18(32-20)33(28,29)16-8-6-15(7-9-16)24(26)27/h3-9,12-13H,1-2,10-11H2,(H,21,22,25)

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)=89.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.583 g/mol  logS: -6.35822  SlogP: 2.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499679  Sterimol/B1: 2.34644  Sterimol/B2: 3.91679  Sterimol/B3: 5.7725
  Sterimol/B4: 7.69137  Sterimol/L: 21.8534 
 
 Surface and Volume Properties
  Accessible surface: 744.007  Positive charged surface: 350.727  Negative charged surface: 393.28  Volume: 416.25
  Hydrophobic surface: 485.124  Hydrophilic surface: 258.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.