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PUBCHEM-ZINC05211187

 MMsINC code: MMs03224260
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(\C(\Nc1ccccc1)=C\[N+](=O)[O-])C
InChI:   InChI=1/C9H10N2O2S/c1-14-9(7-11(12)13)10-8-5-3-2-4-6-8/h2-7,10H,1H3/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -3.32801  SlogP: 2.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188329  Sterimol/B1: 2.19916  Sterimol/B2: 2.53672  Sterimol/B3: 4.17298
  Sterimol/B4: 6.95482  Sterimol/L: 11.4357 
 
 Surface and Volume Properties
  Accessible surface: 398.086  Positive charged surface: 196.76  Negative charged surface: 201.326  Volume: 189.625
  Hydrophobic surface: 273.265  Hydrophilic surface: 124.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.