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COMGENEX-ZINC04880865

 MMsINC code: MMs01165841
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-/m0/s1

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Potential Energy
Epot(MMFF94)=59.7768 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: 0.0842938  Sterimol/B1: 3.12305  Sterimol/B2: 4.50522  Sterimol/B3: 6.66415
  Sterimol/B4: 9.07249  Sterimol/L: 16.9444 
 
 Surface and Volume Properties
  Accessible surface: 697.529  Positive charged surface: 507.763  Negative charged surface: 189.766  Volume: 383
  Hydrophobic surface: 555.114  Hydrophilic surface: 142.415
 
 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.