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


ENAMINE-ZINC03218099

 MMsINC code: MMs01311564
Type: Neutral
Formula: C28H24ClN5O4S
SMILES:   Clc1ccc(S(=O)(=O)N(C)C=2C(=O)N(N(C)C=2C)c2ccccc2)cc1C(=O)Nc1
c2c(ccc1)cncc2
InChI:   InChI=1/C28H24ClN5O4S/c1-18-26(28(36)34(32(18)2)20-9-5-4-6-10-20)33(3)39(37,38)21-12-13-24(29)23(16-21)27(35)31-25-11-7-8-19-17-30-15-14-22(19)25/h4-17H,1-3H3,(H,31,35)

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)=226.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.05 g/mol  logS: -7.07889  SlogP: 4.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100258  Sterimol/B1: 4.47837  Sterimol/B2: 4.50599  Sterimol/B3: 6.88862
  Sterimol/B4: 7.04107  Sterimol/L: 17.1091 
 
 Surface and Volume Properties
  Accessible surface: 742.403  Positive charged surface: 417.495  Negative charged surface: 314.932  Volume: 490.875
  Hydrophobic surface: 641.452  Hydrophilic surface: 100.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.