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PUBCHEM-ZINC06691918

 MMsINC code: MMs03839477
Type: Ionized
Formula: C13H25N4O2S+
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCC[NH3+]
InChI:   InChI=1/C13H24N4O2S/c14-6-3-7-15-11(18)5-2-1-4-10-12-9(8-20-10)16-13(19)17-12/h9-10,12H,1-8,14H2,(H,15,18)(H2,16,17,19)/p+1/t9-,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=17.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.435 g/mol  logS: -1.42243  SlogP: -0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203313  Sterimol/B1: 2.39669  Sterimol/B2: 2.55229  Sterimol/B3: 3.47531
  Sterimol/B4: 6.10116  Sterimol/L: 20.4002 
 
 Surface and Volume Properties
  Accessible surface: 595.71  Positive charged surface: 471.267  Negative charged surface: 124.444  Volume: 292.875
  Hydrophobic surface: 309.704  Hydrophilic surface: 286.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03839476
PUBCHEM-ZINC06691918