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ACROSORGANICS-ZINC03861334

 MMsINC code: MMs00015849
Type: Neutral
Formula: C4H8O2S2
SMILES:   S1CC(SCC1O)O
InChI:   InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.238 g/mol  logS: -1.07952  SlogP: 0.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184781  Sterimol/B1: 2.12268  Sterimol/B2: 3.1619  Sterimol/B3: 3.42395
  Sterimol/B4: 4.55993  Sterimol/L: 8.72271 
 
 Surface and Volume Properties
  Accessible surface: 296.611  Positive charged surface: 186.21  Negative charged surface: 110.401  Volume: 123
  Hydrophobic surface: 123.26  Hydrophilic surface: 173.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.