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PUBCHEM-ZINC06192837

 MMsINC code: MMs03592758
Type: Neutral
Formula: C13H9NO4S
SMILES:   s1c(\C=C/c2ccccc2)c([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C13H9NO4S/c15-13(16)12-8-10(14(17)18)11(19-12)7-6-9-4-2-1-3-5-9/h1-8H,(H,15,16)/b7-6-

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Potential Energy
Epot(MMFF94)=96.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -4.35138  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119976  Sterimol/B1: 3.2606  Sterimol/B2: 3.86342  Sterimol/B3: 4.91797
  Sterimol/B4: 5.81734  Sterimol/L: 12.175 
 
 Surface and Volume Properties
  Accessible surface: 449.528  Positive charged surface: 206.775  Negative charged surface: 242.754  Volume: 233.625
  Hydrophobic surface: 277.637  Hydrophilic surface: 171.891
 
 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


MMs03592759
PUBCHEM-ZINC06192837