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COMGENEX-ZINC04918833

 MMsINC code: MMs01168661
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCCC
InChI:   InChI=1/C17H21N3O2S/c1-3-4-10-20(12-15(21)19-17-18-9-11-23-17)16(22)14-7-5-13(2)6-8-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=80.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.41094  SlogP: 3.33252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728695  Sterimol/B1: 2.52753  Sterimol/B2: 4.19192  Sterimol/B3: 6.12835
  Sterimol/B4: 7.4128  Sterimol/L: 15.0185 
 
 Surface and Volume Properties
  Accessible surface: 596.221  Positive charged surface: 374.342  Negative charged surface: 221.879  Volume: 319.625
  Hydrophobic surface: 483.032  Hydrophilic surface: 113.189
 
 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.