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PUBCHEM-ZINC01012986

 MMsINC code: MMs02756750
Type: Neutral
Formula: C15H8N2O3S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2C#N)\C(=O)NC1=O
InChI:   InChI=1/C15H8N2O3S/c16-8-9-3-1-2-4-11(9)12-6-5-10(20-12)7-13-14(18)17-15(19)21-13/h1-7H,(H,17,18,19)/b13-7+

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Potential Energy
Epot(MMFF94)=43.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.306 g/mol  logS: -5.58834  SlogP: 3.14218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796202  Sterimol/B1: 2.92097  Sterimol/B2: 2.99469  Sterimol/B3: 4.65382
  Sterimol/B4: 6.63684  Sterimol/L: 14.1876 
 
 Surface and Volume Properties
  Accessible surface: 486.307  Positive charged surface: 227.203  Negative charged surface: 259.105  Volume: 256.5
  Hydrophobic surface: 274.345  Hydrophilic surface: 211.962
 
 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.