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


COMGENEX-ZINC04491402

 MMsINC code: MMs01142168
Type: Neutral
Formula: C19H22N4O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H22N4O2S/c1-22(2)11-10-20-19(24)17-13-16(18-5-4-12-26-18)21-23(17)14-6-8-15(25-3)9-7-14/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)

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)=87.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -3.80384  SlogP: 2.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360611  Sterimol/B1: 2.34656  Sterimol/B2: 4.34437  Sterimol/B3: 5.64189
  Sterimol/B4: 10.9185  Sterimol/L: 16.4236 
 
 Surface and Volume Properties
  Accessible surface: 672.27  Positive charged surface: 454.74  Negative charged surface: 217.531  Volume: 356.125
  Hydrophobic surface: 604.543  Hydrophilic surface: 67.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01142169
COMGENEX-ZINC04491402