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NCID-ZINC04642459

 MMsINC code: MMs02392374
Type: Neutral
Formula: C7H7NO4S
SMILES:   S(=O)(=O)(C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C7H7NO4S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4H,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -1.29825  SlogP: 0.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11101  Sterimol/B1: 2.45359  Sterimol/B2: 3.31488  Sterimol/B3: 3.38095
  Sterimol/B4: 4.93406  Sterimol/L: 10.7197 
 
 Surface and Volume Properties
  Accessible surface: 359.691  Positive charged surface: 174.255  Negative charged surface: 185.437  Volume: 157.75
  Hydrophobic surface: 137.687  Hydrophilic surface: 222.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.