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CHEMSTAR-ZINC00186121

 MMsINC code: MMs01073490
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H14N2O4S/c1-3-8(2)11-17(15,16)10-7-5-4-6-9(10)12(13)14/h4-8,11H,3H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.86928  SlogP: 1.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27455  Sterimol/B1: 2.32181  Sterimol/B2: 2.5012  Sterimol/B3: 5.70341
  Sterimol/B4: 6.22206  Sterimol/L: 11.2327 
 
 Surface and Volume Properties
  Accessible surface: 418.74  Positive charged surface: 213.723  Negative charged surface: 205.017  Volume: 220.5
  Hydrophobic surface: 266.137  Hydrophilic surface: 152.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.