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ENAMINE-ZINC01926189

 MMsINC code: MMs01245850
Type: Neutral
Formula: C17H13NO4S
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H13NO4S/c19-17(20)13-7-3-8-14(11-13)23(21,22)18-16-10-4-6-12-5-1-2-9-15(12)16/h1-11,18H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9709 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: 0.302964  Sterimol/B1: 2.25165  Sterimol/B2: 4.55435  Sterimol/B3: 5.3087
  Sterimol/B4: 6.56715  Sterimol/L: 12.244 
 
 Surface and Volume Properties
  Accessible surface: 513.48  Positive charged surface: 250.866  Negative charged surface: 253.942  Volume: 285.5
  Hydrophobic surface: 345.807  Hydrophilic surface: 167.673
 
 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


MMs01245851
ENAMINE-ZINC01926189