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


CHEMDIV-ZINC05083883

 MMsINC code: MMs00988558
Type: Neutral
Formula: C10H13NO3S2
SMILES:   s1c2c(cc1C(=O)NC(C)C)CS(=O)(=O)C2
InChI:   InChI=1/C10H13NO3S2/c1-6(2)11-10(12)8-3-7-4-16(13,14)5-9(7)15-8/h3,6H,4-5H2,1-2H3,(H,11,12)

Download   format file 
Drug Similarity  |  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)=40.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -2.35215  SlogP: 1.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532778  Sterimol/B1: 2.44428  Sterimol/B2: 2.60403  Sterimol/B3: 4.2994
  Sterimol/B4: 4.73579  Sterimol/L: 14.924 
 
 Surface and Volume Properties
  Accessible surface: 460.353  Positive charged surface: 250.051  Negative charged surface: 210.302  Volume: 221.75
  Hydrophobic surface: 298.016  Hydrophilic surface: 162.337
 
 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.