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COMGENEX-ZINC04425677

 MMsINC code: MMs01139363
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C19H23N3O2S/c1-14-7-9-15(10-8-14)18(24)22(16-5-3-2-4-6-16)13-17(23)21-19-20-11-12-25-19/h7-12,16H,2-6,13H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=286.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -4.83788  SlogP: 3.86512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219097  Sterimol/B1: 2.49788  Sterimol/B2: 3.58193  Sterimol/B3: 5.86936
  Sterimol/B4: 8.92167  Sterimol/L: 15.3022 
 
 Surface and Volume Properties
  Accessible surface: 585.054  Positive charged surface: 377.134  Negative charged surface: 207.92  Volume: 335.875
  Hydrophobic surface: 489.579  Hydrophilic surface: 95.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.