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PUBCHEM-ZINC06513691

 MMsINC code: MMs03777652
Type: Neutral
Formula: C13H9NO4S
SMILES:   s1cccc1/C(=C/c1ccccc1[N+](=O)[O-])/C(O)=O
InChI:   InChI=1/C13H9NO4S/c15-13(16)10(12-6-3-7-19-12)8-9-4-1-2-5-11(9)14(17)18/h1-8H,(H,15,16)/b10-8-

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Potential Energy
Epot(MMFF94)=94.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -4.23449  SlogP: 3.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690451  Sterimol/B1: 2.11168  Sterimol/B2: 2.56157  Sterimol/B3: 4.16627
  Sterimol/B4: 6.58766  Sterimol/L: 13.6763 
 
 Surface and Volume Properties
  Accessible surface: 453.222  Positive charged surface: 202.517  Negative charged surface: 250.704  Volume: 233.625
  Hydrophobic surface: 315.4  Hydrophilic surface: 137.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03777653
PUBCHEM-ZINC06513691