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


ASINEX-ZINC04161995

 MMsINC code: MMs00313079
Type: Neutral
Formula: C19H28N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NCC
InChI:   InChI=1/C19H28N4O2S/c1-5-20-19(26)23(10-6-9-22(2)3)13-15-11-14-7-8-16(25-4)12-17(14)21-18(15)24/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,20,26)(H,21,24)

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)=68.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -4.06341  SlogP: 2.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130488  Sterimol/B1: 2.2079  Sterimol/B2: 2.81886  Sterimol/B3: 5.1398
  Sterimol/B4: 10.7263  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 633.506  Positive charged surface: 476.618  Negative charged surface: 156.888  Volume: 373.125
  Hydrophobic surface: 497.83  Hydrophilic surface: 135.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00313080
ASINEX-ZINC04161995