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


ENAMINE-ZINC03524741

 MMsINC code: MMs01491057
Type: Neutral
Formula: C22H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O4S/c1-17-8-10-19(11-9-17)31(29,30)25-14-12-24(13-15-25)16-26-20(27)22(2,23-21(26)28)18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,23,28)/t22-/m0/s1

Download   format file 
Drug Similarity  |  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)=65.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.54 g/mol  logS: -4.06365  SlogP: 2.03752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146311  Sterimol/B1: 2.41172  Sterimol/B2: 4.81559  Sterimol/B3: 5.49936
  Sterimol/B4: 7.65214  Sterimol/L: 17.6885 
 
 Surface and Volume Properties
  Accessible surface: 685.086  Positive charged surface: 415.042  Negative charged surface: 270.044  Volume: 405.125
  Hydrophobic surface: 522.076  Hydrophilic surface: 163.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.