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COMGENEX-ZINC04592089

 MMsINC code: MMs01151120
Type: Neutral
Formula: C22H32N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCCCCC)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H32N4OS/c1-4-5-6-7-8-21(27)26-14-13-25(16-18(26)3)22-23-20(24-28-22)15-19-11-9-17(2)10-12-19/h9-12,18H,4-8,13-16H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=141.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.591 g/mol  logS: -6.17181  SlogP: 4.44479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416183  Sterimol/B1: 3.14185  Sterimol/B2: 3.54167  Sterimol/B3: 4.2998
  Sterimol/B4: 9.27281  Sterimol/L: 19.6173 
 
 Surface and Volume Properties
  Accessible surface: 734.481  Positive charged surface: 560.938  Negative charged surface: 173.543  Volume: 408
  Hydrophobic surface: 631.302  Hydrophilic surface: 103.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.