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PUBCHEM-ZINC04499867

 MMsINC code: MMs03126293
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CCCCC
InChI:   InChI=1/C14H21N3O2S/c1-2-3-4-8-17(13(19)11-5-6-11)10-12(18)16-14-15-7-9-20-14/h7,9,11H,2-6,8,10H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=47.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.9932  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762596  Sterimol/B1: 2.39545  Sterimol/B2: 3.17716  Sterimol/B3: 4.0535
  Sterimol/B4: 8.85182  Sterimol/L: 16.7366 
 
 Surface and Volume Properties
  Accessible surface: 561.37  Positive charged surface: 380.824  Negative charged surface: 180.546  Volume: 290.75
  Hydrophobic surface: 408.782  Hydrophilic surface: 152.588
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.