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


CHEMBRIDGE-ZINC00366750

 MMsINC code: MMs00610506
Type: Neutral
Formula: C14H11N3OS2
SMILES:   s1c(nnc1NC(=O)Cc1ccccc1)-c1sccc1
InChI:   InChI=1/C14H11N3OS2/c18-12(9-10-5-2-1-3-6-10)15-14-17-16-13(20-14)11-7-4-8-19-11/h1-8H,9H2,(H,15,17,18)

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)=59.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.394 g/mol  logS: -5.66276  SlogP: 3.44777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382683  Sterimol/B1: 2.24232  Sterimol/B2: 3.61712  Sterimol/B3: 3.61929
  Sterimol/B4: 5.46147  Sterimol/L: 17.8905 
 
 Surface and Volume Properties
  Accessible surface: 533.425  Positive charged surface: 254.978  Negative charged surface: 278.448  Volume: 263.625
  Hydrophobic surface: 436.151  Hydrophilic surface: 97.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.