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


APOLLO-ZINC02563283

MMsINC code: MMs00053951

Type: Neutral
Formula: C9H10N2S
SMILES:   S(CCC#N)c1ccccc1N
InChI:   InChI=1/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2

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)=39.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -2.38645  SlogP: 2.27458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181735  Sterimol/B1: 2.37312  Sterimol/B2: 2.37698  Sterimol/B3: 3.19317
  Sterimol/B4: 5.48224  Sterimol/L: 12.8194 
 
 Surface and Volume Properties
  Accessible surface: 383.561  Positive charged surface: 226.081  Negative charged surface: 157.48  Volume: 175.875
  Hydrophobic surface: 224.411  Hydrophilic surface: 159.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.