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COMGENEX-ZINC06776237

 MMsINC code: MMs01208449
Type: Neutral
Formula: C19H25FN4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(COC)c1Cc1ccccc1F)C)C
InChI:   InChI=1/C19H25FN4O3S/c1-14-21-18(13-27-2)16(12-15-6-4-5-7-17(15)20)19(22-14)23-8-10-24(11-9-23)28(3,25)26/h4-7H,8-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=126.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -2.91861  SlogP: 2.00929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170826  Sterimol/B1: 2.2643  Sterimol/B2: 2.52738  Sterimol/B3: 6.53703
  Sterimol/B4: 10.2291  Sterimol/L: 15.7954 
 
 Surface and Volume Properties
  Accessible surface: 638.415  Positive charged surface: 439.492  Negative charged surface: 198.923  Volume: 371.625
  Hydrophobic surface: 527.961  Hydrophilic surface: 110.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.