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ACROSORGANICS-ZINC01081270

 MMsINC code: MMs00008520
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4371 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: 0.208568  Sterimol/B1: 2.66811  Sterimol/B2: 2.71242  Sterimol/B3: 3.30013
  Sterimol/B4: 4.76288  Sterimol/L: 9.61329 
 
 Surface and Volume Properties
  Accessible surface: 316.236  Positive charged surface: 199.48  Negative charged surface: 116.756  Volume: 136.5
  Hydrophobic surface: 208.752  Hydrophilic surface: 107.484
 
 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.