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PUBCHEM-ZINC04890798

 MMsINC code: MMs03181938
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CC
InChI:   InChI=1/C16H27N3O2S/c1-6-19(11-13(20)18-15-17-7-8-22-15)14(21)9-12(2)10-16(3,4)5/h7-8,12H,6,9-11H2,1-5H3,(H,17,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=90.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.75258  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878993  Sterimol/B1: 2.1203  Sterimol/B2: 2.79986  Sterimol/B3: 4.49084
  Sterimol/B4: 9.10936  Sterimol/L: 17.2015 
 
 Surface and Volume Properties
  Accessible surface: 600.445  Positive charged surface: 404.696  Negative charged surface: 195.749  Volume: 325.75
  Hydrophobic surface: 421.638  Hydrophilic surface: 178.807
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.