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NCID-ZINC05084926

MMsINC code: MMs02438606

Type: Neutral
Formula: C8H9NO3S
SMILES:   S(=O)(CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H9NO3S/c1-2-13(12)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -2.79249  SlogP: 1.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574509  Sterimol/B1: 2.44597  Sterimol/B2: 3.47751  Sterimol/B3: 3.61457
  Sterimol/B4: 3.76342  Sterimol/L: 12.5708 
 
 Surface and Volume Properties
  Accessible surface: 375.56  Positive charged surface: 191.682  Negative charged surface: 183.877  Volume: 171
  Hydrophobic surface: 226.875  Hydrophilic surface: 148.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.