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


ASINEX-ZINC05001707

 MMsINC code: MMs00430991
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(C)c1nnc(n1C)CNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H18N4OS/c1-4-10-5-7-11(8-6-10)13(19)15-9-12-16-17-14(20-3)18(12)2/h5-8H,4,9H2,1-3H3,(H,15,19)

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)=33.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -4.23552  SlogP: 2.65497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510721  Sterimol/B1: 2.80029  Sterimol/B2: 2.98361  Sterimol/B3: 4.3203
  Sterimol/B4: 6.26236  Sterimol/L: 17.5008 
 
 Surface and Volume Properties
  Accessible surface: 559.088  Positive charged surface: 339.312  Negative charged surface: 219.776  Volume: 282
  Hydrophobic surface: 405.046  Hydrophilic surface: 154.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.