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


ASINEX-ZINC02565595

 MMsINC code: MMs00274912
Type: Neutral
Formula: C7H9NO3S2
SMILES:   S1C(CC)C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C7H9NO3S2/c1-2-4-6(11)8(3-5(9)10)7(12)13-4/h4H,2-3H2,1H3,(H,9,10)/t4-/m1/s1

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)=9.46484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.285 g/mol  logS: -3.01921  SlogP: 0.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087769  Sterimol/B1: 3.0505  Sterimol/B2: 3.09867  Sterimol/B3: 3.56075
  Sterimol/B4: 5.25559  Sterimol/L: 12.3819 
 
 Surface and Volume Properties
  Accessible surface: 385.285  Positive charged surface: 186.975  Negative charged surface: 198.31  Volume: 181.125
  Hydrophobic surface: 131.372  Hydrophilic surface: 253.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00274913
ASINEX-ZINC02565595