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CHEMBRIDGE-ZINC02086474

 MMsINC code: MMs00702036
Type: Neutral
Formula: C10H13NO2S
SMILES:   s1cccc1\C=C\C(=O)NCCOC
InChI:   InChI=1/C10H13NO2S/c1-13-7-6-11-10(12)5-4-9-3-2-8-14-9/h2-5,8H,6-7H2,1H3,(H,11,12)/b5-4+

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Potential Energy
Epot(MMFF94)=23.7342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -1.98614  SlogP: 1.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180656  Sterimol/B1: 2.3075  Sterimol/B2: 2.53879  Sterimol/B3: 3.31261
  Sterimol/B4: 5.45622  Sterimol/L: 15.6205 
 
 Surface and Volume Properties
  Accessible surface: 452.642  Positive charged surface: 281.728  Negative charged surface: 170.914  Volume: 204.125
  Hydrophobic surface: 394.748  Hydrophilic surface: 57.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.