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ASINEX-ZINC02371867

 MMsINC code: MMs00270392
Type: Ionized
Formula: C4H7O6S2-
SMILES:   S(=O)(=O)([O-])C1CS(=O)(=O)CC1O
InChI:   InChI=1/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)/p-1/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.226 g/mol  logS: 0.25992  SlogP: -2.3105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312898  Sterimol/B1: 2.50259  Sterimol/B2: 2.72366  Sterimol/B3: 3.57517
  Sterimol/B4: 4.70013  Sterimol/L: 8.99241 
 
 Surface and Volume Properties
  Accessible surface: 317.334  Positive charged surface: 118.147  Negative charged surface: 199.187  Volume: 138
  Hydrophobic surface: 110.971  Hydrophilic surface: 206.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00270391
ASINEX-ZINC02371867