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PUBCHEM-ZINC04880293

 MMsINC code: MMs03181546
Type: Neutral
Formula: C16H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCCCC
InChI:   InChI=1/C16H25N3O3S/c1-2-3-4-7-15(21)19(11-13-6-5-9-22-13)12-14(20)18-16-17-8-10-23-16/h8,10,13H,2-7,9,11-12H2,1H3,(H,17,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=56.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -3.57473  SlogP: 2.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765533  Sterimol/B1: 3.14287  Sterimol/B2: 3.1872  Sterimol/B3: 3.96268
  Sterimol/B4: 9.58362  Sterimol/L: 17.7085 
 
 Surface and Volume Properties
  Accessible surface: 626.99  Positive charged surface: 459.013  Negative charged surface: 167.977  Volume: 327.75
  Hydrophobic surface: 504.221  Hydrophilic surface: 122.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.