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CHEMBRIDGE-ZINC05005939

 MMsINC code: MMs00825163
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S1\C(=C\c2ccc(OCC)cc2)\C(=O)NC1=N
InChI:   InChI=1/C12H12N2O2S/c1-2-16-9-5-3-8(4-6-9)7-10-11(15)14-12(13)17-10/h3-7H,2H2,1H3,(H2,13,14,15)/b10-7+

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Potential Energy
Epot(MMFF94)=38.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.66901  SlogP: 2.22397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290498  Sterimol/B1: 2.5716  Sterimol/B2: 2.68727  Sterimol/B3: 3.22371
  Sterimol/B4: 4.82048  Sterimol/L: 16.4295 
 
 Surface and Volume Properties
  Accessible surface: 461.163  Positive charged surface: 272.708  Negative charged surface: 188.455  Volume: 225.25
  Hydrophobic surface: 257.24  Hydrophilic surface: 203.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.