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PUBCHEM-ZINC04709269

 MMsINC code: MMs03161766
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(C)C)C(=O)C(CCCC)CC)C
InChI:   InChI=1/C17H29N3O2S/c1-6-8-9-14(7-2)16(22)20(12(3)4)11-15(21)19-17-18-10-13(5)23-17/h10,12,14H,6-9,11H2,1-5H3,(H,18,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=63.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.56451  SlogP: 3.84342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076891  Sterimol/B1: 2.92346  Sterimol/B2: 3.88267  Sterimol/B3: 3.90197
  Sterimol/B4: 7.65171  Sterimol/L: 18.7369 
 
 Surface and Volume Properties
  Accessible surface: 627.188  Positive charged surface: 432.606  Negative charged surface: 194.582  Volume: 345.125
  Hydrophobic surface: 480.655  Hydrophilic surface: 146.533
 
 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.