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PUBCHEM-ZINC02191251

 MMsINC code: MMs02883798
Type: Neutral
Formula: C18H17N3O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C18H17N3O5S3/c22-17(13-28(23,24)12-14-4-2-1-3-5-14)20-15-6-8-16(9-7-15)29(25,26)21-18-19-10-11-27-18/h1-11H,12-13H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.548 g/mol  logS: -4.59925  SlogP: 2.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391892  Sterimol/B1: 3.605  Sterimol/B2: 4.02531  Sterimol/B3: 4.35672
  Sterimol/B4: 5.4315  Sterimol/L: 21.1472 
 
 Surface and Volume Properties
  Accessible surface: 680.389  Positive charged surface: 358.859  Negative charged surface: 321.53  Volume: 369.625
  Hydrophobic surface: 477.278  Hydrophilic surface: 203.111
 
 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.