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PUBCHEM-ZINC05545204

 MMsINC code: MMs03303335
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)=54.4337 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: 0.0825206  Sterimol/B1: 3.14722  Sterimol/B2: 3.35781  Sterimol/B3: 3.375
  Sterimol/B4: 4.95985  Sterimol/L: 12.6647 
 
 Surface and Volume Properties
  Accessible surface: 412.893  Positive charged surface: 296.534  Negative charged surface: 116.358  Volume: 192.75
  Hydrophobic surface: 180.607  Hydrophilic surface: 232.286
 
 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.