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COMGENEX-ZINC04880869

 MMsINC code: MMs01165842
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCCCCC
InChI:   InChI=1/C19H33N3O2S/c1-4-7-9-10-13-22(18(24)16(6-3)11-8-5-2)15-17(23)21-19-20-12-14-25-19/h12,14,16H,4-11,13,15H2,1-3H3,(H,20,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.67134  SlogP: 4.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979863  Sterimol/B1: 2.1865  Sterimol/B2: 3.91454  Sterimol/B3: 4.32408
  Sterimol/B4: 10.4874  Sterimol/L: 17.8982 
 
 Surface and Volume Properties
  Accessible surface: 699.038  Positive charged surface: 496.94  Negative charged surface: 202.098  Volume: 382.5
  Hydrophobic surface: 544.075  Hydrophilic surface: 154.963
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.