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


CHEMDIV-ZINC04787630

 MMsINC code: MMs00954310
Type: Neutral
Formula: C23H28N4O3S
SMILES:   S(=O)(=O)(NCCCN1CCN(CC1)c1ccc(OC)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H28N4O3S/c1-30-21-10-8-20(9-11-21)27-17-15-26(16-18-27)14-4-13-25-31(28,29)22-7-2-5-19-6-3-12-24-23(19)22/h2-3,5-12,25H,4,13-18H2,1H3

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)=144.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.568 g/mol  logS: -3.83203  SlogP: 2.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499296  Sterimol/B1: 4.3528  Sterimol/B2: 4.36903  Sterimol/B3: 4.96074
  Sterimol/B4: 5.59959  Sterimol/L: 22.1964 
 
 Surface and Volume Properties
  Accessible surface: 717.048  Positive charged surface: 483.177  Negative charged surface: 228.619  Volume: 414.375
  Hydrophobic surface: 603.726  Hydrophilic surface: 113.322
 
 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


MMs00954311
CHEMDIV-ZINC04787630