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COMGENEX-ZINC04425396

 MMsINC code: MMs01139286
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CCC
InChI:   InChI=1/C19H19N3O2S/c1-2-11-22(13-17(23)21-19-20-10-12-25-19)18(24)16-9-5-7-14-6-3-4-8-15(14)16/h3-10,12H,2,11,13H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=93.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.29968  SlogP: 3.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145332  Sterimol/B1: 2.06732  Sterimol/B2: 3.35505  Sterimol/B3: 5.69129
  Sterimol/B4: 7.87397  Sterimol/L: 17.5569 
 
 Surface and Volume Properties
  Accessible surface: 587.798  Positive charged surface: 351.187  Negative charged surface: 230.971  Volume: 334.625
  Hydrophobic surface: 472.942  Hydrophilic surface: 114.856
 
 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.