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ENAMINE-ZINC03339831

 MMsINC code: MMs01382441
Type: Neutral
Formula: C17H16FN3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(cc1F)C
InChI:   InChI=1/C17H16FN3S/c1-10-6-7-13(12(18)8-10)21-16-15-11-4-2-3-5-14(11)22-17(15)20-9-19-16/h6-9H,2-5H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=86.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -6.34196  SlogP: 4.76116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222995  Sterimol/B1: 2.91893  Sterimol/B2: 3.01339  Sterimol/B3: 3.71746
  Sterimol/B4: 6.5223  Sterimol/L: 15.2886 
 
 Surface and Volume Properties
  Accessible surface: 519.231  Positive charged surface: 322.822  Negative charged surface: 191.009  Volume: 286.25
  Hydrophobic surface: 452.95  Hydrophilic surface: 66.281
 
 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.