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ENAMINE-ZINC02664745

 MMsINC code: MMs01284526
Type: Neutral
Formula: C20H21FN4O2S
SMILES:   S(Cc1cc(ccc1OCC)C(=O)C)c1nnc(n1N)Cc1ccccc1F
InChI:   InChI=1/C20H21FN4O2S/c1-3-27-18-9-8-14(13(2)26)10-16(18)12-28-20-24-23-19(25(20)22)11-15-6-4-5-7-17(15)21/h4-10H,3,11-12,22H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.97394  SlogP: 3.88177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551968  Sterimol/B1: 2.50139  Sterimol/B2: 3.92122  Sterimol/B3: 3.94057
  Sterimol/B4: 9.87922  Sterimol/L: 18.0825 
 
 Surface and Volume Properties
  Accessible surface: 685.232  Positive charged surface: 398.488  Negative charged surface: 286.743  Volume: 370.125
  Hydrophobic surface: 500.903  Hydrophilic surface: 184.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.