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


ENAMINE-ZINC02646960

 MMsINC code: MMs01272812
Type: Neutral
Formula: C23H24N4O3S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O3S2/c28-32(29,26-15-17-30-18-16-26)22-13-11-19(12-14-22)24-23(31)25-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14H,15-18H2,(H2,24,25,31)

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)=144.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.602 g/mol  logS: -6.08889  SlogP: 3.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912633  Sterimol/B1: 2.45279  Sterimol/B2: 3.53489  Sterimol/B3: 6.7008
  Sterimol/B4: 9.33408  Sterimol/L: 18.6846 
 
 Surface and Volume Properties
  Accessible surface: 719.79  Positive charged surface: 414.073  Negative charged surface: 305.717  Volume: 425.625
  Hydrophobic surface: 575.393  Hydrophilic surface: 144.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.