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NCID-ZINC01762026

 MMsINC code: MMs02367906
Type: Neutral
Formula: C9H16O2S
SMILES:   S1(=O)(=O)CC2C(CCCC2)CC1
InChI:   InChI=1/C9H16O2S/c10-12(11)6-5-8-3-1-2-4-9(8)7-12/h8-9H,1-7H2/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.291 g/mol  logS: -2.10125  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170216  Sterimol/B1: 2.56807  Sterimol/B2: 3.29211  Sterimol/B3: 3.85533
  Sterimol/B4: 4.75783  Sterimol/L: 10.5225 
 
 Surface and Volume Properties
  Accessible surface: 356.936  Positive charged surface: 241.944  Negative charged surface: 114.992  Volume: 177.75
  Hydrophobic surface: 285.115  Hydrophilic surface: 71.821
 
 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.