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COMGENEX-ZINC04793443

 MMsINC code: MMs01161140
Type: Neutral
Formula: C23H33FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C23H33FN4OS/c1-16(14-23(3,4)5)12-21(29)28-11-10-27(15-17(28)2)22-25-20(26-30-22)13-18-6-8-19(24)9-7-18/h6-9,16-17H,10-15H2,1-5H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=193.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -7.02331  SlogP: 4.76747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535135  Sterimol/B1: 2.34346  Sterimol/B2: 3.06192  Sterimol/B3: 4.6561
  Sterimol/B4: 9.90383  Sterimol/L: 19.1492 
 
 Surface and Volume Properties
  Accessible surface: 729.623  Positive charged surface: 512.653  Negative charged surface: 216.97  Volume: 422.125
  Hydrophobic surface: 592.02  Hydrophilic surface: 137.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.