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NCID-ZINC01662510

 MMsINC code: MMs02299271
Type: Neutral
Formula: C9H9NO2S
SMILES:   S(CC=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6H,1,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -3.69274  SlogP: 2.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285099  Sterimol/B1: 2.31937  Sterimol/B2: 3.27616  Sterimol/B3: 3.44726
  Sterimol/B4: 4.42268  Sterimol/L: 14.1708 
 
 Surface and Volume Properties
  Accessible surface: 390.124  Positive charged surface: 163.693  Negative charged surface: 226.431  Volume: 177.625
  Hydrophobic surface: 220.234  Hydrophilic surface: 169.89
 
 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.