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


ENAMINE-ZINC02390092

 MMsINC code: MMs01250622
Type: Neutral
Formula: C9H9NS
SMILES:   S=C=Nc1cc(ccc1)CC
InChI:   InChI=1/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3

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)=35.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -3.55761  SlogP: 2.98327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682557  Sterimol/B1: 2.1022  Sterimol/B2: 2.98765  Sterimol/B3: 3.44215
  Sterimol/B4: 4.72294  Sterimol/L: 12.9061 
 
 Surface and Volume Properties
  Accessible surface: 362.991  Positive charged surface: 180.817  Negative charged surface: 182.174  Volume: 163.875
  Hydrophobic surface: 224.833  Hydrophilic surface: 138.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.