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NCID-ZINC05811647

 MMsINC code: MMs02500966
Type: Neutral
Formula: C11H14N2O2S
SMILES:   S(Cc1ccccc1)C(NC(OCC)=O)=N
InChI:   InChI=1/C11H14N2O2S/c1-2-15-11(14)13-10(12)16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=8.92823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -3.57095  SlogP: 2.86707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393286  Sterimol/B1: 1.39272  Sterimol/B2: 3.60279  Sterimol/B3: 3.63883
  Sterimol/B4: 4.87022  Sterimol/L: 17.5655 
 
 Surface and Volume Properties
  Accessible surface: 480.613  Positive charged surface: 286.837  Negative charged surface: 193.776  Volume: 226.5
  Hydrophobic surface: 319.198  Hydrophilic surface: 161.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.