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PUBCHEM-ZINC02864593

 MMsINC code: MMs02946024
Type: Neutral
Formula: C21H16N2O7S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C21H16N2O7S/c24-19(22-18-7-2-1-6-17(18)21(27)28)14-4-3-5-16(12-14)31(29,30)23-15-10-8-13(9-11-15)20(25)26/h1-12,23H,(H,22,24)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.432 g/mol  logS: -4.95551  SlogP: 3.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677844  Sterimol/B1: 3.28516  Sterimol/B2: 5.10234  Sterimol/B3: 5.76388
  Sterimol/B4: 5.8123  Sterimol/L: 18.4882 
 
 Surface and Volume Properties
  Accessible surface: 659.518  Positive charged surface: 343.326  Negative charged surface: 316.192  Volume: 368.25
  Hydrophobic surface: 367.538  Hydrophilic surface: 291.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02946025
PUBCHEM-ZINC02864593