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PUBCHEM-ZINC00325605

 MMsINC code: MMs02654763
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CC1)CCC)C
InChI:   InChI=1/C13H19N3O2S/c1-3-6-16(12(18)10-4-5-10)8-11(17)15-13-14-7-9(2)19-13/h7,10H,3-6,8H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=47.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.27615  SlogP: 2.03862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716425  Sterimol/B1: 2.19953  Sterimol/B2: 2.70785  Sterimol/B3: 4.49714
  Sterimol/B4: 7.98417  Sterimol/L: 15.9289 
 
 Surface and Volume Properties
  Accessible surface: 538.235  Positive charged surface: 356.062  Negative charged surface: 182.173  Volume: 274.125
  Hydrophobic surface: 392.795  Hydrophilic surface: 145.44
 
 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.