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ENAMINE-ZINC02890624

 MMsINC code: MMs01288356
Type: Neutral
Formula: C17H16FN3S
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1ccc(F)cc1)C
InChI:   InChI=1/C17H16FN3S/c1-10-2-7-13-14(8-10)22-17-15(13)16(19-9-20-17)21-12-5-3-11(18)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -6.38326  SlogP: 4.69874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308863  Sterimol/B1: 2.88087  Sterimol/B2: 3.0279  Sterimol/B3: 3.2247
  Sterimol/B4: 7.04744  Sterimol/L: 15.7637 
 
 Surface and Volume Properties
  Accessible surface: 522.179  Positive charged surface: 316.616  Negative charged surface: 200.645  Volume: 286.125
  Hydrophobic surface: 432.56  Hydrophilic surface: 89.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.