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PUBCHEM-ZINC04154611

 MMsINC code: MMs03094223
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)CO)c1ccccc1
InChI:   InChI=1/C13H18N2O5S/c16-6-8(17)9(18)10(19)11(20)13-15-14-12(21-13)7-4-2-1-3-5-7/h1-5,8-11,13,15-20H,6H2/t8-,9-,10-,11+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=135.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -1.54656  SlogP: -1.5534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366439  Sterimol/B1: 2.77632  Sterimol/B2: 3.18284  Sterimol/B3: 3.5888
  Sterimol/B4: 6.09862  Sterimol/L: 17.2611 
 
 Surface and Volume Properties
  Accessible surface: 529.07  Positive charged surface: 329.299  Negative charged surface: 199.771  Volume: 274.375
  Hydrophobic surface: 291.45  Hydrophilic surface: 237.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.