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MAYBRIDGE-ZINC00172563

 MMsINC code: MMs02146738
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(CCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11NO4S/c1-2-7-15(13,14)9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=45.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.84478  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906189  Sterimol/B1: 2.07868  Sterimol/B2: 3.61557  Sterimol/B3: 3.62273
  Sterimol/B4: 4.85784  Sterimol/L: 13.934 
 
 Surface and Volume Properties
  Accessible surface: 407.784  Positive charged surface: 189.327  Negative charged surface: 218.456  Volume: 191.875
  Hydrophobic surface: 247.089  Hydrophilic surface: 160.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.