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ENAMINE-ZINC04207313

 MMsINC code: MMs01534896
Type: Tautomer
Formula: C9H10N2O3S
SMILES:   s1cc(nc1N1CCCC1=O)CC(O)=O
InChI:   InChI=1/C9H10N2O3S/c12-7-2-1-3-11(7)9-10-6(5-15-9)4-8(13)14/h5H,1-4H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=20.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -1.36867  SlogP: 0.89697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634783  Sterimol/B1: 2.61148  Sterimol/B2: 2.67972  Sterimol/B3: 3.51035
  Sterimol/B4: 5.57435  Sterimol/L: 13.1524 
 
 Surface and Volume Properties
  Accessible surface: 419.325  Positive charged surface: 260.53  Negative charged surface: 158.795  Volume: 192.125
  Hydrophobic surface: 265.917  Hydrophilic surface: 153.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01534895
ENAMINE-ZINC04207313