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PUBCHEM-ZINC00334057

 MMsINC code: MMs02657235
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1ccc(-c2ccccc2[N+](=O)[O-])c1C=O
InChI:   InChI=1/C11H7NO3S/c13-7-11-9(5-6-16-11)8-3-1-2-4-10(8)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -4.41427  SlogP: 3.1358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194312  Sterimol/B1: 2.34274  Sterimol/B2: 3.27486  Sterimol/B3: 3.9413
  Sterimol/B4: 6.045  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 394.231  Positive charged surface: 153.782  Negative charged surface: 240.449  Volume: 196.5
  Hydrophobic surface: 281.466  Hydrophilic surface: 112.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.