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APOLLO-ZINC03865985

 MMsINC code: MMs00056171
Type: Neutral
Formula: C4H8O3S
SMILES:   S1(=O)(=O)CC(O)CC1
InChI:   InChI=1/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.171 g/mol  logS: 0.15022  SlogP: -0.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289856  Sterimol/B1: 2.47446  Sterimol/B2: 2.98033  Sterimol/B3: 3.10385
  Sterimol/B4: 4.81848  Sterimol/L: 7.96819 
 
 Surface and Volume Properties
  Accessible surface: 280.506  Positive charged surface: 161.3  Negative charged surface: 119.206  Volume: 111.125
  Hydrophobic surface: 153.357  Hydrophilic surface: 127.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.