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PUBCHEM-ZINC00326829

 MMsINC code: MMs02655267
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)CCC1CCCC1
InChI:   InChI=1/C17H27N3O2S/c1-17(2,3)20(12-14(21)19-16-18-10-11-23-16)15(22)9-8-13-6-4-5-7-13/h10-11,13H,4-9,12H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=77.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.78974  SlogP: 3.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112111  Sterimol/B1: 3.23521  Sterimol/B2: 3.96129  Sterimol/B3: 4.09025
  Sterimol/B4: 9.58149  Sterimol/L: 14.2126 
 
 Surface and Volume Properties
  Accessible surface: 596.629  Positive charged surface: 421.549  Negative charged surface: 175.08  Volume: 334.875
  Hydrophobic surface: 476.392  Hydrophilic surface: 120.237
 
 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.