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COMGENEX-ZINC04919933

 MMsINC code: MMs01168854
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccccc1)CCCC)C(=O)NCCCC
InChI:   InChI=1/C20H27N3O2S/c1-3-5-12-21-19(24)17-15-26-18(22-17)14-23(13-6-4-2)20(25)16-10-8-7-9-11-16/h7-11,15H,3-6,12-14H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=76.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.28182  SlogP: 4.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498282  Sterimol/B1: 2.51188  Sterimol/B2: 4.72439  Sterimol/B3: 4.94702
  Sterimol/B4: 7.2847  Sterimol/L: 19.2709 
 
 Surface and Volume Properties
  Accessible surface: 686.668  Positive charged surface: 440.464  Negative charged surface: 246.205  Volume: 373.875
  Hydrophobic surface: 558.113  Hydrophilic surface: 128.555
 
 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.