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PUBCHEM-ZINC05545206

 MMsINC code: MMs03303337
Type: Neutral
Formula: C8H12N2O4S
SMILES:   S(C1OCC(O)C(O)C1O)c1[nH]ccn1
InChI:   InChI=1/C8H12N2O4S/c11-4-3-14-7(6(13)5(4)12)15-8-9-1-2-10-8/h1-2,4-7,11-13H,3H2,(H,9,10)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=52.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -1.17683  SlogP: -1.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924557  Sterimol/B1: 3.01201  Sterimol/B2: 3.45223  Sterimol/B3: 3.58946
  Sterimol/B4: 4.46448  Sterimol/L: 12.6643 
 
 Surface and Volume Properties
  Accessible surface: 411.888  Positive charged surface: 298.518  Negative charged surface: 113.37  Volume: 193.125
  Hydrophobic surface: 182.078  Hydrophilic surface: 229.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.