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PUBCHEM-ZINC04753049

 MMsINC code: MMs03166263
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CC
InChI:   InChI=1/C15H25N3O2S/c1-4-7-8-12(5-2)14(20)18(6-3)11-13(19)17-15-16-9-10-21-15/h9-10,12H,4-8,11H2,1-3H3,(H,16,17,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.92391  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127449  Sterimol/B1: 2.64781  Sterimol/B2: 3.6191  Sterimol/B3: 3.71299
  Sterimol/B4: 9.79695  Sterimol/L: 14.4139 
 
 Surface and Volume Properties
  Accessible surface: 582.092  Positive charged surface: 393.3  Negative charged surface: 188.792  Volume: 311.125
  Hydrophobic surface: 431.026  Hydrophilic surface: 151.066
 
 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.