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NCID-ZINC01684594

 MMsINC code: MMs02317981
Type: Neutral
Formula: C7H7NO2S
SMILES:   S(C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H7NO2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -3.19651  SlogP: 2.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142016  Sterimol/B1: 2.37489  Sterimol/B2: 2.3751  Sterimol/B3: 3.3981
  Sterimol/B4: 4.66377  Sterimol/L: 11.7452 
 
 Surface and Volume Properties
  Accessible surface: 335.789  Positive charged surface: 131.374  Negative charged surface: 204.414  Volume: 149.25
  Hydrophobic surface: 210.908  Hydrophilic surface: 124.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.