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


PUBCHEM-ZINC03704212

MMsINC code: MMs03050386

Type: Neutral
Formula: C10H10N2OS
SMILES:   s1cc(cc1-c1noc2NCCc12)C
InChI:   InChI=1/C10H10N2OS/c1-6-4-8(14-5-6)9-7-2-3-11-10(7)13-12-9/h4-5,11H,2-3H2,1H3

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)=78.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -2.50102  SlogP: 2.67949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342394  Sterimol/B1: 2.3957  Sterimol/B2: 3.45943  Sterimol/B3: 3.75655
  Sterimol/B4: 4.00986  Sterimol/L: 12.5508 
 
 Surface and Volume Properties
  Accessible surface: 398.922  Positive charged surface: 248.986  Negative charged surface: 149.936  Volume: 188.875
  Hydrophobic surface: 303.809  Hydrophilic surface: 95.113
 
 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.