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PUBCHEM-ZINC05637395

 MMsINC code: MMs03331581
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S1\C(=C/c2ccc(OC(=O)c3ccccc3)cc2)\C(=O)N=C1N
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)=91.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.40548  SlogP: 2.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276763  Sterimol/B1: 3.08416  Sterimol/B2: 3.18025  Sterimol/B3: 3.76266
  Sterimol/B4: 5.38029  Sterimol/L: 18.2572 
 
 Surface and Volume Properties
  Accessible surface: 559.867  Positive charged surface: 291.184  Negative charged surface: 268.682  Volume: 290.375
  Hydrophobic surface: 350.345  Hydrophilic surface: 209.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.