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CHEMBLOCK-ZINC04525030

 MMsINC code: MMs00555162
Type: Neutral
Formula: C17H13FN2O2S
SMILES:   S1\C(=C\c2ccccc2OCc2ccccc2F)\C(=O)NC1=N
InChI:   InChI=1/C17H13FN2O2S/c18-13-7-3-1-6-12(13)10-22-14-8-4-2-5-11(14)9-15-16(21)20-17(19)23-15/h1-9H,10H2,(H2,19,20,21)/b15-9+

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Potential Energy
Epot(MMFF94)=61.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.367 g/mol  logS: -5.40468  SlogP: 3.80977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306406  Sterimol/B1: 2.75019  Sterimol/B2: 3.0968  Sterimol/B3: 3.18606
  Sterimol/B4: 8.59722  Sterimol/L: 15.5614 
 
 Surface and Volume Properties
  Accessible surface: 554.121  Positive charged surface: 282.368  Negative charged surface: 271.753  Volume: 291.25
  Hydrophobic surface: 376.596  Hydrophilic surface: 177.525
 
 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.