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CHEMBRIDGE-ZINC04997000

 MMsINC code: MMs00824199
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S1\C(=C\c2ccc(OC(=O)c3ccccc3)cc2)\C(=O)NC1=N
InChI:   InChI=1/C17H12N2O3S/c18-17-19-15(20)14(23-17)10-11-6-8-13(9-7-11)22-16(21)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20)/b14-10+

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Potential Energy
Epot(MMFF94)=71.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.40548  SlogP: 3.04447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452316  Sterimol/B1: 3.1003  Sterimol/B2: 3.47914  Sterimol/B3: 3.83408
  Sterimol/B4: 4.92356  Sterimol/L: 19.259 
 
 Surface and Volume Properties
  Accessible surface: 558.914  Positive charged surface: 289.935  Negative charged surface: 268.979  Volume: 288.625
  Hydrophobic surface: 353.508  Hydrophilic surface: 205.406
 
 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.