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PUBCHEM-ZINC02778437

 MMsINC code: MMs02923254
Type: Neutral
Formula: C19H19F2N3OS
SMILES:   S(Cc1ccc(cc1)C)c1nnc(n1CC)-c1ccc(OC(F)F)cc1
InChI:   InChI=1/C19H19F2N3OS/c1-3-24-17(15-8-10-16(11-9-15)25-18(20)21)22-23-19(24)26-12-14-6-4-13(2)5-7-14/h4-11,18H,3,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=82.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.443 g/mol  logS: -6.88947  SlogP: 6.11982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281109  Sterimol/B1: 2.46232  Sterimol/B2: 3.2554  Sterimol/B3: 3.89903
  Sterimol/B4: 6.8292  Sterimol/L: 21.1582 
 
 Surface and Volume Properties
  Accessible surface: 622.97  Positive charged surface: 345.4  Negative charged surface: 277.57  Volume: 342
  Hydrophobic surface: 450.038  Hydrophilic surface: 172.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.