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NCID-ZINC01722039

 MMsINC code: MMs02346592
Type: Neutral
Formula: C9H10O2S
SMILES:   S(=O)(=O)(\C=C\C)c1ccccc1
InChI:   InChI=1/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8H,1H3/b8-2+

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Potential Energy
Epot(MMFF94)=36.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.8055  SlogP: 1.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131713  Sterimol/B1: 2.44971  Sterimol/B2: 3.62955  Sterimol/B3: 4.19984
  Sterimol/B4: 4.94804  Sterimol/L: 11.8091 
 
 Surface and Volume Properties
  Accessible surface: 377.977  Positive charged surface: 187.715  Negative charged surface: 190.263  Volume: 170.25
  Hydrophobic surface: 304.664  Hydrophilic surface: 73.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.