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NCID-ZINC01764301

 MMsINC code: MMs02368921
Type: Neutral
Formula: C6H10O4S
SMILES:   S(C(C(O)=O)C)C(C(O)=O)C
InChI:   InChI=1/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: -1.22852  SlogP: 0.6658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193196  Sterimol/B1: 2.53938  Sterimol/B2: 2.8397  Sterimol/B3: 3.8569
  Sterimol/B4: 5.28761  Sterimol/L: 10.7857 
 
 Surface and Volume Properties
  Accessible surface: 356.7  Positive charged surface: 202.38  Negative charged surface: 154.32  Volume: 155.5
  Hydrophobic surface: 118.702  Hydrophilic surface: 237.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02368922
NCID-ZINC01764301