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NCID-ZINC05501917

 MMsINC code: MMs02468881
Type: Neutral
Formula: C6H12O4S3
SMILES:   S(O)(=O)CCCSSCCC(O)=O
InChI:   InChI=1/C6H12O4S3/c7-6(8)2-4-12-11-3-1-5-13(9)10/h1-5H2,(H,7,8)(H,9,10)

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Potential Energy
Epot(MMFF94)=-1.61751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.356 g/mol  logS: -1.93578  SlogP: 0.8886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546384  Sterimol/B1: 3.2911  Sterimol/B2: 3.41467  Sterimol/B3: 3.5697
  Sterimol/B4: 4.09032  Sterimol/L: 15.3752 
 
 Surface and Volume Properties
  Accessible surface: 438.857  Positive charged surface: 256.546  Negative charged surface: 182.311  Volume: 197.25
  Hydrophobic surface: 160.969  Hydrophilic surface: 277.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02468882
NCID-ZINC05501917