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


AURORAFEINCHEMIE-ZINC04772824

 MMsINC code: MMs00470844
Type: Neutral
Formula: C9H17NO5S2
SMILES:   S(CCC(NC1CS(=O)(=O)CC1O)C(O)=O)C
InChI:   InChI=1/C9H17NO5S2/c1-16-3-2-6(9(12)13)10-7-4-17(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8+/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)=53.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.369 g/mol  logS: -0.60444  SlogP: -1.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822238  Sterimol/B1: 2.53239  Sterimol/B2: 2.9711  Sterimol/B3: 3.40685
  Sterimol/B4: 7.56999  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 479.251  Positive charged surface: 277.392  Negative charged surface: 201.86  Volume: 234.625
  Hydrophobic surface: 243.584  Hydrophilic surface: 235.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00470845
AURORAFEINCHEMIE-ZINC04772824