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PUBCHEM-ZINC06185584

 MMsINC code: MMs03586591
Type: Neutral
Formula: C9H17NO3S
SMILES:   S(O)(=O)(=O)\C=C\CNC1CCCCC1
InChI:   InChI=1/C9H17NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h4,8-10H,1-3,5-7H2,(H,11,12,13)/b8-4+

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Potential Energy
Epot(MMFF94)=-4.67553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -1.12174  SlogP: 0.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657594  Sterimol/B1: 3.06088  Sterimol/B2: 3.32786  Sterimol/B3: 3.62317
  Sterimol/B4: 3.66641  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 436.62  Positive charged surface: 276.909  Negative charged surface: 159.711  Volume: 202.75
  Hydrophobic surface: 274.43  Hydrophilic surface: 162.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.