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PUBCHEM-ZINC06019429

 MMsINC code: MMs03494803
Type: Neutral
Formula: C9H9NO4S
SMILES:   S(=O)(=O)(\C=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H9NO4S/c1-15(13,14)7-6-8-2-4-9(5-3-8)10(11)12/h2-7H,1H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -2.53241  SlogP: 1.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408014  Sterimol/B1: 2.39319  Sterimol/B2: 3.20963  Sterimol/B3: 4.45147
  Sterimol/B4: 4.47505  Sterimol/L: 14.1228 
 
 Surface and Volume Properties
  Accessible surface: 414.08  Positive charged surface: 160.407  Negative charged surface: 253.673  Volume: 188.125
  Hydrophobic surface: 260.953  Hydrophilic surface: 153.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.