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COMGENEX-ZINC04345727

 MMsINC code: MMs01131352
Type: Neutral
Formula: C21H37N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C21H37N3O2S/c1-5-9-12-17(8-4)21(26)24(14-11-7-3)15-19-23-18(16-27-19)20(25)22-13-10-6-2/h16-17H,5-15H2,1-4H3,(H,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.612 g/mol  logS: -4.9857  SlogP: 5.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854693  Sterimol/B1: 2.44033  Sterimol/B2: 5.67821  Sterimol/B3: 6.64987
  Sterimol/B4: 7.62826  Sterimol/L: 20.8098 
 
 Surface and Volume Properties
  Accessible surface: 755.365  Positive charged surface: 538.235  Negative charged surface: 217.13  Volume: 418.75
  Hydrophobic surface: 591.109  Hydrophilic surface: 164.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.