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IBS-ZINC05478275

 MMsINC code: MMs01951716
Type: Neutral
Formula: C17H14N2O2S
SMILES:   S\1\C(=C\C=C\c2occc2)\C(=O)N/C/1=N\c1ccc(cc1)C
InChI:   InChI=1/C17H14N2O2S/c1-12-7-9-13(10-8-12)18-17-19-16(20)15(22-17)6-2-4-14-5-3-11-21-14/h2-11H,1H3,(H,18,19,20)/b4-2+,15-6-

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Potential Energy
Epot(MMFF94)=39.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.7406  SlogP: 4.03582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111316  Sterimol/B1: 2.60787  Sterimol/B2: 2.98291  Sterimol/B3: 4.09394
  Sterimol/B4: 4.54743  Sterimol/L: 20.0157 
 
 Surface and Volume Properties
  Accessible surface: 574.87  Positive charged surface: 275.757  Negative charged surface: 299.113  Volume: 293.75
  Hydrophobic surface: 448.291  Hydrophilic surface: 126.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.