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


ENAMINE-ZINC03187091

 MMsINC code: MMs01299751
Type: Neutral
Formula: C25H25N5O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1n(c2nc3c(nc2c1C(OCC)=O)ccc
c3)CC=C
InChI:   InChI=1/C25H25N5O5S/c1-5-15-30-22(28-24(31)16-11-13-17(14-12-16)36(33,34)29(3)4)20(25(32)35-6-2)21-23(30)27-19-10-8-7-9-18(19)26-21/h5,7-14H,1,6,15H2,2-4H3,(H,28,31)

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)=137.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.571 g/mol  logS: -5.94639  SlogP: 3.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735051  Sterimol/B1: 2.53994  Sterimol/B2: 3.34103  Sterimol/B3: 5.89149
  Sterimol/B4: 10.4042  Sterimol/L: 21.0186 
 
 Surface and Volume Properties
  Accessible surface: 807.011  Positive charged surface: 502.726  Negative charged surface: 304.284  Volume: 460.375
  Hydrophobic surface: 585.753  Hydrophilic surface: 221.258
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.