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ENAMINE-ZINC04936804

 MMsINC code: MMs01567325
Type: Neutral
Formula: C21H21FN4OS
SMILES:   S(C(C(=O)N1c2c(CC1C)cccc2)C)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C21H21FN4OS/c1-13-12-16-6-4-5-7-18(16)26(13)20(27)14(2)28-21-24-23-19(25(21)3)15-8-10-17(22)11-9-15/h4-11,13-14H,12H2,1-3H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=110.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -7.2099  SlogP: 4.43877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307382  Sterimol/B1: 2.286  Sterimol/B2: 2.50579  Sterimol/B3: 5.36462
  Sterimol/B4: 6.29937  Sterimol/L: 20.9233 
 
 Surface and Volume Properties
  Accessible surface: 645.934  Positive charged surface: 358.62  Negative charged surface: 287.314  Volume: 366.25
  Hydrophobic surface: 527.177  Hydrophilic surface: 118.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.