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


ASINEX-ZINC04520754

 MMsINC code: MMs00348422
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S=C1NN=C(N1CC)C(NC(=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C14H18N4O3S/c1-3-18-12(16-17-14(18)22)11(8-19)15-13(20)9-4-6-10(21-2)7-5-9/h4-7,11,19H,3,8H2,1-2H3,(H,15,20)(H,17,22)/t11-/m0/s1

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)=78.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -3.41009  SlogP: 0.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116545  Sterimol/B1: 2.14378  Sterimol/B2: 3.57374  Sterimol/B3: 5.90972
  Sterimol/B4: 7.30715  Sterimol/L: 16.9693 
 
 Surface and Volume Properties
  Accessible surface: 572.214  Positive charged surface: 356.371  Negative charged surface: 215.844  Volume: 294.875
  Hydrophobic surface: 336.587  Hydrophilic surface: 235.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.