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OTAVA-ZINC04147399

 MMsINC code: MMs02582918
Type: Neutral
Formula: C21H13NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H13NO6S/c23-19-15-3-1-2-4-16(15)20(24)18-11-14(9-10-17(18)19)29(27,28)22-13-7-5-12(6-8-13)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)=70.6214 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: 0.0844988  Sterimol/B1: 3.32969  Sterimol/B2: 3.64613  Sterimol/B3: 4.13183
  Sterimol/B4: 7.49871  Sterimol/L: 16.9437 
 
 Surface and Volume Properties
  Accessible surface: 611.958  Positive charged surface: 304.052  Negative charged surface: 307.906  Volume: 342.125
  Hydrophobic surface: 358.349  Hydrophilic surface: 253.609
 
 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


MMs02582919
OTAVA-ZINC04147399