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CHEMBLOCK-ZINC04524345

 MMsINC code: MMs00554998
Type: Neutral
Formula: C17H13FN2O2S
SMILES:   S1\C(=C/c2cc(OCc3ccccc3F)ccc2)\C(=O)NC1=N
InChI:   InChI=1/C17H13FN2O2S/c18-14-7-2-1-5-12(14)10-22-13-6-3-4-11(8-13)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)=67.7532 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: 0.013578  Sterimol/B1: 2.23865  Sterimol/B2: 3.08928  Sterimol/B3: 3.55841
  Sterimol/B4: 8.35806  Sterimol/L: 16.2193 
 
 Surface and Volume Properties
  Accessible surface: 552.36  Positive charged surface: 284.584  Negative charged surface: 267.775  Volume: 290.125
  Hydrophobic surface: 375.2  Hydrophilic surface: 177.16
 
 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.