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PUBCHEM-ZINC04472422

 MMsINC code: MMs03123906
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2C#N)\C(=O)N(CC)C1=O
InChI:   InChI=1/C17H12N2O3S/c1-2-19-16(20)15(23-17(19)21)9-12-7-8-14(22-12)13-6-4-3-5-11(13)10-18/h3-9H,2H2,1H3/b15-9+

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Potential Energy
Epot(MMFF94)=50.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.80956  SlogP: 3.87448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669803  Sterimol/B1: 2.57254  Sterimol/B2: 3.21985  Sterimol/B3: 3.68753
  Sterimol/B4: 8.02498  Sterimol/L: 14.3386 
 
 Surface and Volume Properties
  Accessible surface: 521.876  Positive charged surface: 275.53  Negative charged surface: 246.346  Volume: 291.75
  Hydrophobic surface: 359.826  Hydrophilic surface: 162.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.