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OTAVA-ZINC04062688

 MMsINC code: MMs02582607
Type: Neutral
Formula: C21H13NO6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H13NO6S/c23-19-13-5-1-2-6-14(13)20(24)17-11-12(9-10-15(17)19)29(27,28)22-18-8-4-3-7-16(18)21(25)26/h1-11,22H,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.402 g/mol  logS: -5.51624  SlogP: 2.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165739  Sterimol/B1: 4.06547  Sterimol/B2: 4.95422  Sterimol/B3: 5.60383
  Sterimol/B4: 5.71439  Sterimol/L: 14.6511 
 
 Surface and Volume Properties
  Accessible surface: 592.158  Positive charged surface: 291.328  Negative charged surface: 300.83  Volume: 339
  Hydrophobic surface: 369.627  Hydrophilic surface: 222.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02582608
OTAVA-ZINC04062688