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ACROSORGANICS-ZINC01728514

 MMsINC code: MMs00011691
Type: Neutral
Formula: C9H9NO6S
SMILES:   S(OCC1OC1)(=O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: -2.86184  SlogP: 0.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155263  Sterimol/B1: 2.52247  Sterimol/B2: 3.52546  Sterimol/B3: 4.26647
  Sterimol/B4: 6.40602  Sterimol/L: 13.2101 
 
 Surface and Volume Properties
  Accessible surface: 432.58  Positive charged surface: 160.523  Negative charged surface: 272.057  Volume: 202.375
  Hydrophobic surface: 247.961  Hydrophilic surface: 184.619
 
 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.