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PUBCHEM-ZINC05545210

 MMsINC code: MMs03303340
Type: Neutral
Formula: C9H14N2O5S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1[nH]ccn1
InChI:   InChI=1/C9H14N2O5S/c12-3-4-5(13)6(14)7(15)8(16-4)17-9-10-1-2-11-9/h1-2,4-8,12-15H,3H2,(H,10,11)/t4-,5+,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=63.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.286 g/mol  logS: -0.97429  SlogP: -1.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914442  Sterimol/B1: 3.12394  Sterimol/B2: 3.14991  Sterimol/B3: 4.72561
  Sterimol/B4: 5.5949  Sterimol/L: 12.7657 
 
 Surface and Volume Properties
  Accessible surface: 449.659  Positive charged surface: 327.283  Negative charged surface: 122.376  Volume: 216.75
  Hydrophobic surface: 182.794  Hydrophilic surface: 266.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.