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NCID-ZINC01625711

 MMsINC code: MMs02272347
Type: Neutral
Formula: C6H10O4S2
SMILES:   S(SCC(OC)=O)CC(OC)=O
InChI:   InChI=1/C6H10O4S2/c1-9-5(7)3-11-12-4-6(8)10-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.274 g/mol  logS: -2.50256  SlogP: 0.7138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422251  Sterimol/B1: 2.55093  Sterimol/B2: 3.32339  Sterimol/B3: 3.32515
  Sterimol/B4: 3.9424  Sterimol/L: 14.587 
 
 Surface and Volume Properties
  Accessible surface: 410.776  Positive charged surface: 286.148  Negative charged surface: 124.628  Volume: 177.125
  Hydrophobic surface: 266.59  Hydrophilic surface: 144.186
 
 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.