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PUBCHEM-ZINC06138704

 MMsINC code: MMs03560885
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(C)(C)C)CCC)C(=O)NCCC
InChI:   InChI=1/C17H29N3O2S/c1-6-8-18-16(22)13-12-23-14(19-13)11-20(9-7-2)15(21)10-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=51.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -3.23827  SlogP: 3.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071603  Sterimol/B1: 3.38475  Sterimol/B2: 3.90061  Sterimol/B3: 4.82651
  Sterimol/B4: 7.37276  Sterimol/L: 16.9734 
 
 Surface and Volume Properties
  Accessible surface: 642.432  Positive charged surface: 438.363  Negative charged surface: 204.069  Volume: 348.125
  Hydrophobic surface: 483.067  Hydrophilic surface: 159.365
 
 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.