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PUBCHEM-ZINC06403822

 MMsINC code: MMs03708435
Type: Ionized
Formula: C13H20N3O4S+
SMILES:   s1cc(nc1NC(=O)C([NH+]1CCOCC1)C)C(OCC)=O
InChI:   InChI=1/C13H19N3O4S/c1-3-20-12(18)10-8-21-13(14-10)15-11(17)9(2)16-4-6-19-7-5-16/h8-9H,3-7H2,1-2H3,(H,14,15,17)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.386 g/mol  logS: -2.41239  SlogP: -0.4381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404821  Sterimol/B1: 2.05342  Sterimol/B2: 3.41948  Sterimol/B3: 3.48025
  Sterimol/B4: 7.06701  Sterimol/L: 17.5071 
 
 Surface and Volume Properties
  Accessible surface: 563.838  Positive charged surface: 398.479  Negative charged surface: 165.359  Volume: 287.5
  Hydrophobic surface: 398.079  Hydrophilic surface: 165.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03708434
PUBCHEM-ZINC06403822