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ENAMINE-ZINC03352299

 MMsINC code: MMs01390368
Type: Neutral
Formula: C21H14FN3O2S
SMILES:   s1c2c(nc1-c1ccccc1C(=O)NNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C21H14FN3O2S/c22-16-10-4-3-9-15(16)20(27)25-24-19(26)13-7-1-2-8-14(13)21-23-17-11-5-6-12-18(17)28-21/h1-12H,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=113.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.426 g/mol  logS: -7.24915  SlogP: 4.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275727  Sterimol/B1: 2.95568  Sterimol/B2: 3.52025  Sterimol/B3: 3.66048
  Sterimol/B4: 10.8667  Sterimol/L: 15.6929 
 
 Surface and Volume Properties
  Accessible surface: 639.801  Positive charged surface: 313.699  Negative charged surface: 326.102  Volume: 342.625
  Hydrophobic surface: 547.704  Hydrophilic surface: 92.097
 
 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.