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COMGENEX-ZINC04211638

 MMsINC code: MMs01130694
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   S(Cc1cc(F)ccc1F)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H23F2N3OS/c1-28-19-10-7-15(8-11-19)21-25-26-22(27(21)18-5-3-2-4-6-18)29-14-16-13-17(23)9-12-20(16)24/h7-13,18H,2-6,14H2,1H3

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Potential Energy
Epot(MMFF94)=79.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -8.06557  SlogP: 6.3913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648478  Sterimol/B1: 3.01431  Sterimol/B2: 3.6652  Sterimol/B3: 4.02399
  Sterimol/B4: 7.78786  Sterimol/L: 20.3527 
 
 Surface and Volume Properties
  Accessible surface: 671.956  Positive charged surface: 408.959  Negative charged surface: 262.998  Volume: 382.875
  Hydrophobic surface: 606.995  Hydrophilic surface: 64.961
 
 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


MMs01130695
COMGENEX-ZINC04211638