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ACROSORGANICS-ZINC03860427

 MMsINC code: MMs00015396
Type: Neutral
Formula: C6H12O2S
SMILES:   S1(=O)(=O)CC(CC1C)C
InChI:   InChI=1/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -0.78307  SlogP: 0.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208507  Sterimol/B1: 2.66781  Sterimol/B2: 2.71168  Sterimol/B3: 3.30087
  Sterimol/B4: 4.76307  Sterimol/L: 9.61297 
 
 Surface and Volume Properties
  Accessible surface: 315.207  Positive charged surface: 199.988  Negative charged surface: 115.219  Volume: 136.375
  Hydrophobic surface: 207.024  Hydrophilic surface: 108.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.