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COMGENEX-ZINC04735604

 MMsINC code: MMs01156671
Type: Neutral
Formula: C20H35N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C20H35N3O2S/c1-4-7-10-11-12-19(24)23(14-9-6-3)15-18-22-17(16-26-18)20(25)21-13-8-5-2/h16H,4-15H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=21.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.585 g/mol  logS: -4.78393  SlogP: 5.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757582  Sterimol/B1: 2.56322  Sterimol/B2: 4.93376  Sterimol/B3: 6.50795
  Sterimol/B4: 8.45963  Sterimol/L: 21.7979 
 
 Surface and Volume Properties
  Accessible surface: 770.124  Positive charged surface: 559.442  Negative charged surface: 210.682  Volume: 403.25
  Hydrophobic surface: 619.52  Hydrophilic surface: 150.604
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.