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ENAMINE-ZINC06623380

 MMsINC code: MMs01687034
Type: Neutral
Formula: C17H13NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)15-7-3-4-8-16(15)18-23(21,22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.36 g/mol  logS: -4.894  SlogP: 3.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245316  Sterimol/B1: 2.80041  Sterimol/B2: 4.22551  Sterimol/B3: 5.33038
  Sterimol/B4: 6.45198  Sterimol/L: 12.7659 
 
 Surface and Volume Properties
  Accessible surface: 513.207  Positive charged surface: 252.605  Negative charged surface: 252.211  Volume: 283.5
  Hydrophobic surface: 358.101  Hydrophilic surface: 155.106
 
 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


MMs01687035
ENAMINE-ZINC06623380