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PUBCHEM-ZINC01737629

 MMsINC code: MMs02819674
Type: Neutral
Formula: C21H17N3O6S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc3OC(=O)C=C(c3cc2)C)cc1
InChI:   InChI=1/C21H17N3O6S2/c1-13-10-20(26)30-18-11-15(4-7-17(13)18)29-12-19(25)23-14-2-5-16(6-3-14)32(27,28)24-21-22-8-9-31-21/h2-11H,12H2,1H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.514 g/mol  logS: -6.28142  SlogP: 3.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162915  Sterimol/B1: 3.10576  Sterimol/B2: 3.45317  Sterimol/B3: 3.75146
  Sterimol/B4: 7.05848  Sterimol/L: 21.8426 
 
 Surface and Volume Properties
  Accessible surface: 709.987  Positive charged surface: 377.521  Negative charged surface: 332.466  Volume: 389.875
  Hydrophobic surface: 473.561  Hydrophilic surface: 236.426
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.