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NCID-ZINC04764146

 MMsINC code: MMs02401588
Type: Neutral
Formula: C12H15NO7S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=123.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.318 g/mol  logS: -2.55856  SlogP: -0.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689375  Sterimol/B1: 3.32782  Sterimol/B2: 3.38525  Sterimol/B3: 3.78525
  Sterimol/B4: 5.56396  Sterimol/L: 14.8081 
 
 Surface and Volume Properties
  Accessible surface: 479.576  Positive charged surface: 267.091  Negative charged surface: 212.485  Volume: 257.25
  Hydrophobic surface: 210.773  Hydrophilic surface: 268.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.