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


ASINEX-ZINC04909724

 MMsINC code: MMs00403175
Type: Neutral
Formula: C12H18N4O2S
SMILES:   s1ccnc1NC(=O)CN1CCC(NC(=O)C)CC1
InChI:   InChI=1/C12H18N4O2S/c1-9(17)14-10-2-5-16(6-3-10)8-11(18)15-12-13-4-7-19-12/h4,7,10H,2-3,5-6,8H2,1H3,(H,14,17)(H,13,15,18)

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)=41.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -1.68854  SlogP: 0.6821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374586  Sterimol/B1: 2.92362  Sterimol/B2: 3.16583  Sterimol/B3: 3.47195
  Sterimol/B4: 5.91305  Sterimol/L: 17.4798 
 
 Surface and Volume Properties
  Accessible surface: 517.83  Positive charged surface: 364.217  Negative charged surface: 153.613  Volume: 258.875
  Hydrophobic surface: 399.689  Hydrophilic surface: 118.141
 
 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


MMs00403176
ASINEX-ZINC04909724