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NCID-ZINC01689972

 MMsINC code: MMs02322371
Type: Neutral
Formula: C11H7NO3S
SMILES:   s1cccc1C(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H7NO3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -4.05459  SlogP: 2.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142368  Sterimol/B1: 2.65979  Sterimol/B2: 3.36447  Sterimol/B3: 4.38637
  Sterimol/B4: 6.31943  Sterimol/L: 12.3044 
 
 Surface and Volume Properties
  Accessible surface: 400.169  Positive charged surface: 151.334  Negative charged surface: 248.836  Volume: 198.125
  Hydrophobic surface: 306.82  Hydrophilic surface: 93.349
 
 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.