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CHEMBRIDGE-ZINC04949539

 MMsINC code: MMs00813345
Type: Neutral
Formula: C10H13O2S+
SMILES:   [S+]1(CCCC1)c1cc(O)ccc1O
InChI:   InChI=1/C10H12O2S/c11-8-3-4-9(12)10(7-8)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H-,11,12)/p+1

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Potential Energy
Epot(MMFF94)=47.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -2.10438  SlogP: 1.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123468  Sterimol/B1: 3.0167  Sterimol/B2: 3.78269  Sterimol/B3: 4.08425
  Sterimol/B4: 4.73853  Sterimol/L: 11.1245 
 
 Surface and Volume Properties
  Accessible surface: 390.964  Positive charged surface: 272.317  Negative charged surface: 118.647  Volume: 186.125
  Hydrophobic surface: 280.8  Hydrophilic surface: 110.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.