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PUBCHEM-ZINC04513278

 MMsINC code: MMs03127001
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)CCCCC
InChI:   InChI=1/C17H29N3O2S/c1-3-5-7-8-10-16(22)20(12-9-6-4-2)14-15(21)19-17-18-11-13-23-17/h11,13H,3-10,12,14H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=35.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.95435  SlogP: 4.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628567  Sterimol/B1: 3.40323  Sterimol/B2: 3.69843  Sterimol/B3: 3.86437
  Sterimol/B4: 11.2282  Sterimol/L: 18.8418 
 
 Surface and Volume Properties
  Accessible surface: 677.487  Positive charged surface: 489.455  Negative charged surface: 188.032  Volume: 349.625
  Hydrophobic surface: 532.033  Hydrophilic surface: 145.454
 
 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.