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


ASINEX-ZINC04160434

 MMsINC code: MMs00311882
Type: Neutral
Formula: C19H26N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO)NCCCN(C)C
InChI:   InChI=1/C19H26N4O4S/c1-22(2)5-3-4-20-19(28)23(6-7-24)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)25/h8-10,24H,3-7,11-12H2,1-2H3,(H,20,28)(H,21,25)

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)=89.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -3.43838  SlogP: 0.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724905  Sterimol/B1: 2.25546  Sterimol/B2: 2.71034  Sterimol/B3: 6.74367
  Sterimol/B4: 8.35344  Sterimol/L: 20.5036 
 
 Surface and Volume Properties
  Accessible surface: 681.418  Positive charged surface: 534.604  Negative charged surface: 146.814  Volume: 378.125
  Hydrophobic surface: 476.051  Hydrophilic surface: 205.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00311883
ASINEX-ZINC04160434