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MAYBRIDGE-ZINC00110079

 MMsINC code: MMs02133264
Type: Neutral
Formula: C11H11NO2S
SMILES:   s1c(C)c(cc1C)\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C11H11NO2S/c1-7-4-9(8(2)15-7)5-10(6-12)11(13)14-3/h4-5H,1-3H3/b10-5-

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Potential Energy
Epot(MMFF94)=45.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -2.93992  SlogP: 2.44492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170138  Sterimol/B1: 1.99951  Sterimol/B2: 3.19293  Sterimol/B3: 3.89906
  Sterimol/B4: 8.17029  Sterimol/L: 11.2449 
 
 Surface and Volume Properties
  Accessible surface: 438.782  Positive charged surface: 263.565  Negative charged surface: 175.217  Volume: 211.125
  Hydrophobic surface: 338.312  Hydrophilic surface: 100.47
 
 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.