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PUBCHEM-ZINC02567271

 MMsINC code: MMs02902188
Type: Neutral
Formula: C11H12N2O5S
SMILES:   S(CC(NC(=O)C)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O5S/c1-7(14)12-10(11(15)16)6-19-9-4-2-8(3-5-9)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.292 g/mol  logS: -3.37228  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404248  Sterimol/B1: 2.31947  Sterimol/B2: 2.50217  Sterimol/B3: 3.66168
  Sterimol/B4: 7.37591  Sterimol/L: 15.4547 
 
 Surface and Volume Properties
  Accessible surface: 495.97  Positive charged surface: 231.306  Negative charged surface: 264.664  Volume: 237.25
  Hydrophobic surface: 257.515  Hydrophilic surface: 238.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02902189
PUBCHEM-ZINC02567271