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COMGENEX-ZINC06713061

 MMsINC code: MMs01192242
Type: Neutral
Formula: C23H25N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCc1cccnc1)c1nc(cc(n1)N1CCCC1)C
InChI:   InChI=1/C23H25N5OS/c1-17-13-21(28-11-2-3-12-28)27-23(26-17)30-16-18-6-8-20(9-7-18)22(29)25-15-19-5-4-10-24-14-19/h4-10,13-14H,2-3,11-12,15-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.553 g/mol  logS: -5.43911  SlogP: 4.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497524  Sterimol/B1: 2.22756  Sterimol/B2: 2.53591  Sterimol/B3: 6.07534
  Sterimol/B4: 8.62108  Sterimol/L: 21.2953 
 
 Surface and Volume Properties
  Accessible surface: 756.974  Positive charged surface: 517.14  Negative charged surface: 239.834  Volume: 408.125
  Hydrophobic surface: 614.888  Hydrophilic surface: 142.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.