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


ASINEX-ZINC04133617

 MMsINC code: MMs00309318
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCN(C)C)NCc1ccccc1
InChI:   InChI=1/C23H28N4O2S/c1-26(2)11-12-27(23(30)24-15-17-7-5-4-6-8-17)16-19-13-18-9-10-20(29-3)14-21(18)25-22(19)28/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,24,30)(H,25,28)

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)=88.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.30233  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873235  Sterimol/B1: 2.26734  Sterimol/B2: 2.89224  Sterimol/B3: 6.18493
  Sterimol/B4: 10.113  Sterimol/L: 18.8744 
 
 Surface and Volume Properties
  Accessible surface: 723.948  Positive charged surface: 511.831  Negative charged surface: 212.117  Volume: 417.25
  Hydrophobic surface: 601.555  Hydrophilic surface: 122.393
 
 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


MMs00309319
ASINEX-ZINC04133617