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


NCID-ZINC01727722

 MMsINC code: MMs02351241
Type: Neutral
Formula: C9H11NO3S2
SMILES:   S(=O)(=O)(NC(=S)OCC)c1ccccc1
InChI:   InChI=1/C9H11NO3S2/c1-2-13-9(14)10-15(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,14)

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)=40.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.323 g/mol  logS: -3.26748  SlogP: 1.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125154  Sterimol/B1: 2.8817  Sterimol/B2: 3.35227  Sterimol/B3: 4.63926
  Sterimol/B4: 5.57913  Sterimol/L: 12.3396 
 
 Surface and Volume Properties
  Accessible surface: 423.579  Positive charged surface: 227.557  Negative charged surface: 196.022  Volume: 205.25
  Hydrophobic surface: 267.144  Hydrophilic surface: 156.435
 
 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.