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COMGENEX-ZINC04630638

 MMsINC code: MMs01152763
Type: Neutral
Formula: C23H27FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1-c1ccc(cc1)C)C(NC(=O)CCCC)C
InChI:   InChI=1/C23H27FN4OS/c1-4-5-6-21(29)25-17(3)22-26-27-23(28(22)20-13-7-16(2)8-14-20)30-15-18-9-11-19(24)12-10-18/h7-14,17H,4-6,15H2,1-3H3,(H,25,29)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -7.40592  SlogP: 5.73642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860863  Sterimol/B1: 2.95695  Sterimol/B2: 3.002  Sterimol/B3: 6.16187
  Sterimol/B4: 8.92591  Sterimol/L: 21.8459 
 
 Surface and Volume Properties
  Accessible surface: 764.068  Positive charged surface: 460.491  Negative charged surface: 303.577  Volume: 419.875
  Hydrophobic surface: 620.525  Hydrophilic surface: 143.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.