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


NCID-ZINC04984194

 MMsINC code: MMs02424176
Type: Neutral
Formula: C9H12N2S
SMILES:   S(\C(=N/c1ccccc1)\NC)C
InChI:   InChI=1/C9H12N2S/c1-10-9(12-2)11-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11)

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)=14.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -2.72958  SlogP: 2.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130073  Sterimol/B1: 2.41792  Sterimol/B2: 2.44415  Sterimol/B3: 3.78899
  Sterimol/B4: 6.45559  Sterimol/L: 11.6491 
 
 Surface and Volume Properties
  Accessible surface: 394.936  Positive charged surface: 254.758  Negative charged surface: 140.178  Volume: 183.25
  Hydrophobic surface: 344.69  Hydrophilic surface: 50.246
 
 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.