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


ENAMINE-ZINC04947628

 MMsINC code: MMs01568494
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C20H22N4O2S/c1-13-15(10-11-26-13)19-22-23-20(24(19)2)27-12-18(25)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,10-11,17H,5,7,9,12H2,1-2H3,(H,21,25)/t17-/m1/s1

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)=69.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -6.93956  SlogP: 4.12409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327487  Sterimol/B1: 2.15474  Sterimol/B2: 2.54029  Sterimol/B3: 4.71546
  Sterimol/B4: 7.45746  Sterimol/L: 19.6458 
 
 Surface and Volume Properties
  Accessible surface: 656.819  Positive charged surface: 402.013  Negative charged surface: 254.806  Volume: 364.375
  Hydrophobic surface: 541.586  Hydrophilic surface: 115.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.