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COMGENEX-ZINC00701577

 MMsINC code: MMs01125294
Type: Ionized
Formula: C23H27FN3OS+
SMILES:   s1cc(nc1C[NH+](Cc1ccc(cc1)C)Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C23H26FN3OS/c1-16(2)25-23(28)21-15-29-22(26-21)14-27(12-18-6-4-17(3)5-7-18)13-19-8-10-20(24)11-9-19/h4-11,15-16H,12-14H2,1-3H3,(H,25,28)/p+1

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Potential Energy
Epot(MMFF94)=45.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.553 g/mol  logS: -5.19156  SlogP: 4.31332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239219  Sterimol/B1: 3.80189  Sterimol/B2: 4.45109  Sterimol/B3: 5.29087
  Sterimol/B4: 7.86506  Sterimol/L: 14.5568 
 
 Surface and Volume Properties
  Accessible surface: 648.465  Positive charged surface: 379.937  Negative charged surface: 268.528  Volume: 410.125
  Hydrophobic surface: 565.753  Hydrophilic surface: 82.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01125293
COMGENEX-ZINC00701577