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APOLLO-ZINC02567016

 MMsINC code: MMs00054250
Type: Neutral
Formula: C7H12O4S
SMILES:   S(CC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C7H12O4S/c1-3-10-6(8)5-12-7(9)11-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.79904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.235 g/mol  logS: -2.10914  SlogP: 1.4392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183542  Sterimol/B1: 2.37481  Sterimol/B2: 2.37571  Sterimol/B3: 2.4843
  Sterimol/B4: 3.93102  Sterimol/L: 16.0373 
 
 Surface and Volume Properties
  Accessible surface: 423.835  Positive charged surface: 281.171  Negative charged surface: 142.665  Volume: 176.125
  Hydrophobic surface: 253.024  Hydrophilic surface: 170.811
 
 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.