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PUBCHEM-ZINC05134385

 MMsINC code: MMs03209341
Type: Ionized
Formula: C7H13O5S3-
SMILES:   S1CC(S(=O)(=O)CCCS(=O)(=O)[O-])CC1
InChI:   InChI=1/C7H14O5S3/c8-14(9,7-2-3-13-6-7)4-1-5-15(10,11)12/h7H,1-6H2,(H,10,11,12)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.42886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.374 g/mol  logS: -1.33804  SlogP: -0.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674734  Sterimol/B1: 2.96352  Sterimol/B2: 3.1072  Sterimol/B3: 3.53043
  Sterimol/B4: 4.75604  Sterimol/L: 14.4253 
 
 Surface and Volume Properties
  Accessible surface: 436.631  Positive charged surface: 207.606  Negative charged surface: 229.025  Volume: 206.625
  Hydrophobic surface: 213.772  Hydrophilic surface: 222.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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
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Parent related molecule:


MMs03209340
PUBCHEM-ZINC05134385