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ASINEX-ZINC00226789

 MMsINC code: MMs00094451
Type: Neutral
Formula: C9H9NO6S
SMILES:   S1(OC(CO1)COc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C9H9NO6S/c11-10(12)7-1-3-8(4-2-7)14-5-9-6-15-17(13)16-9/h1-4,9H,5-6H2/t9-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: -3.1441  SlogP: 0.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028243  Sterimol/B1: 2.64831  Sterimol/B2: 2.79917  Sterimol/B3: 3.41563
  Sterimol/B4: 4.82654  Sterimol/L: 14.6865 
 
 Surface and Volume Properties
  Accessible surface: 435.795  Positive charged surface: 219.99  Negative charged surface: 215.805  Volume: 198.75
  Hydrophobic surface: 240.821  Hydrophilic surface: 194.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.