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OTAVA-ZINC00575916

 MMsINC code: MMs02555397
Type: Neutral
Formula: C17H13NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)14-9-3-4-10-15(14)18-23(21,22)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,18H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8031 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: 0.297514  Sterimol/B1: 3.19912  Sterimol/B2: 3.93594  Sterimol/B3: 5.67538
  Sterimol/B4: 6.91272  Sterimol/L: 11.5587 
 
 Surface and Volume Properties
  Accessible surface: 498.698  Positive charged surface: 250.168  Negative charged surface: 239.283  Volume: 282.125
  Hydrophobic surface: 360.069  Hydrophilic surface: 138.629
 
 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


MMs02555398
OTAVA-ZINC00575916