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NCID-ZINC04705783

 MMsINC code: MMs02394426
Type: Neutral
Formula: C8H16O2S
SMILES:   S1(=O)(=O)CC(CC1CC)CC
InChI:   InChI=1/C8H16O2S/c1-3-7-5-8(4-2)11(9,10)6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -1.50006  SlogP: 1.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110377  Sterimol/B1: 2.79598  Sterimol/B2: 3.3687  Sterimol/B3: 3.4118
  Sterimol/B4: 4.20229  Sterimol/L: 12.0387 
 
 Surface and Volume Properties
  Accessible surface: 366.332  Positive charged surface: 242.856  Negative charged surface: 123.476  Volume: 172.75
  Hydrophobic surface: 261.424  Hydrophilic surface: 104.908
 
 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.