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PUBCHEM-ZINC02173119

 MMsINC code: MMs02880973
Type: Neutral
Formula: C9H7NO2S
SMILES:   S(C#CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -4.18807  SlogP: 2.66771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819499  Sterimol/B1: 2.37485  Sterimol/B2: 2.37526  Sterimol/B3: 3.77883
  Sterimol/B4: 5.03472  Sterimol/L: 13.5456 
 
 Surface and Volume Properties
  Accessible surface: 392.601  Positive charged surface: 160.027  Negative charged surface: 232.574  Volume: 173.75
  Hydrophobic surface: 290.914  Hydrophilic surface: 101.687
 
 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.