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


NCID-ZINC01764509

 MMsINC code: MMs02369001
Type: Neutral
Formula: C11H13NO2S2
SMILES:   S(CC(=O)Nc1ccccc1)C(=S)OCC
InChI:   InChI=1/C11H13NO2S2/c1-2-14-11(15)16-8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)

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)=63.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -4.62347  SlogP: 2.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142143  Sterimol/B1: 2.52754  Sterimol/B2: 3.20751  Sterimol/B3: 3.37662
  Sterimol/B4: 4.66076  Sterimol/L: 17.5222 
 
 Surface and Volume Properties
  Accessible surface: 491.015  Positive charged surface: 270.052  Negative charged surface: 220.964  Volume: 232.625
  Hydrophobic surface: 318.123  Hydrophilic surface: 172.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.