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ENAMINE-ZINC03335773

 MMsINC code: MMs01379664
Type: Neutral
Formula: C21H15N3O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)n1ncc(c1)C(=O)c1ccccc1O
InChI:   InChI=1/C21H15N3O5S2/c25-18-9-4-2-7-16(18)20(26)14-12-22-24(13-14)21(27)15-6-1-3-8-17(15)23-31(28,29)19-10-5-11-30-19/h1-13,23,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.499 g/mol  logS: -5.20785  SlogP: 3.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915326  Sterimol/B1: 2.34199  Sterimol/B2: 3.2854  Sterimol/B3: 5.87096
  Sterimol/B4: 8.2697  Sterimol/L: 17.6902 
 
 Surface and Volume Properties
  Accessible surface: 667.177  Positive charged surface: 320.218  Negative charged surface: 346.959  Volume: 379.625
  Hydrophobic surface: 472.213  Hydrophilic surface: 194.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.