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CHEMBRIDGE-ZINC01062205

 MMsINC code: MMs00656233
Type: Neutral
Formula: C14H12FN3OS
SMILES:   S=C(Nc1ccccc1)NNC(=O)c1cc(F)ccc1
InChI:   InChI=1/C14H12FN3OS/c15-11-6-4-5-10(9-11)13(19)17-18-14(20)16-12-7-2-1-3-8-12/h1-9H,(H,17,19)(H2,16,18,20)

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Potential Energy
Epot(MMFF94)=96.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.81063  SlogP: 2.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204218  Sterimol/B1: 2.73719  Sterimol/B2: 3.11001  Sterimol/B3: 3.78335
  Sterimol/B4: 5.94633  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 507.926  Positive charged surface: 234.357  Negative charged surface: 273.569  Volume: 257
  Hydrophobic surface: 369.909  Hydrophilic surface: 138.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.