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FRINTON-ZINC01689539

 MMsINC code: MMs01727900
Type: Neutral
Formula: C7H12O4S
SMILES:   S(CCC(OC)=O)CC(OC)=O
InChI:   InChI=1/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.235 g/mol  logS: -1.28068  SlogP: 0.4557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201197  Sterimol/B1: 2.37484  Sterimol/B2: 2.3754  Sterimol/B3: 2.79118
  Sterimol/B4: 3.17284  Sterimol/L: 16.0605 
 
 Surface and Volume Properties
  Accessible surface: 418.705  Positive charged surface: 319.078  Negative charged surface: 99.6262  Volume: 175
  Hydrophobic surface: 298.637  Hydrophilic surface: 120.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.