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PUBCHEM-ZINC01350630

 MMsINC code: MMs02798528
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CCCC(=O)NC1CCCCC1
InChI:   InChI=1/C14H21N3O2S/c18-12(16-11-5-2-1-3-6-11)7-4-8-13(19)17-14-15-9-10-20-14/h9-11H,1-8H2,(H,16,18)(H,15,17,19)

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Potential Energy
Epot(MMFF94)=19.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.66766  SlogP: 2.7008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271623  Sterimol/B1: 2.50483  Sterimol/B2: 2.85179  Sterimol/B3: 3.71449
  Sterimol/B4: 5.19976  Sterimol/L: 19.6364 
 
 Surface and Volume Properties
  Accessible surface: 570.79  Positive charged surface: 401.942  Negative charged surface: 168.848  Volume: 283.375
  Hydrophobic surface: 462.109  Hydrophilic surface: 108.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.