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


ENAMINE-ZINC04206956

 MMsINC code: MMs01534594
Type: Tautomer
Formula: C9H10N2S
SMILES:   s1c2c(nc1CNC)cccc2
InChI:   InChI=1/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3

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)=33.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -1.64231  SlogP: 2.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367472  Sterimol/B1: 2.46345  Sterimol/B2: 3.19993  Sterimol/B3: 3.76953
  Sterimol/B4: 4.07735  Sterimol/L: 12.7604 
 
 Surface and Volume Properties
  Accessible surface: 380.53  Positive charged surface: 245.271  Negative charged surface: 135.259  Volume: 173.125
  Hydrophobic surface: 327.697  Hydrophilic surface: 52.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01534593
ENAMINE-ZINC04206956