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


ENAMINE-ZINC02656524

 MMsINC code: MMs01279319
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1=NNC(=O)c2c1cccc2)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C23H20N4O4S/c28-22-20-8-4-3-7-19(20)21(24-25-22)23(29)26-11-13-27(14-12-26)32(30,31)18-10-9-16-5-1-2-6-17(16)15-18/h1-10,15H,11-14H2,(H,25,28)

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)=158.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -5.99265  SlogP: 1.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09842  Sterimol/B1: 3.24546  Sterimol/B2: 3.27043  Sterimol/B3: 6.11996
  Sterimol/B4: 6.90772  Sterimol/L: 18.8539 
 
 Surface and Volume Properties
  Accessible surface: 672.465  Positive charged surface: 381.751  Negative charged surface: 280.317  Volume: 390.25
  Hydrophobic surface: 505.408  Hydrophilic surface: 167.057
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.