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IBS-ZINC02373794

 MMsINC code: MMs01846587
Type: Neutral
Formula: C19H18N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2c(OC)cccc2OC)cc1
InChI:   InChI=1/C19H18N4O5S3/c1-27-14-4-3-5-15(28-2)16(14)17(24)22-18(29)21-12-6-8-13(9-7-12)31(25,26)23-19-20-10-11-30-19/h3-11H,1-2H3,(H,20,23)(H2,21,22,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.574 g/mol  logS: -6.05233  SlogP: 3.0879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707982  Sterimol/B1: 2.35563  Sterimol/B2: 4.96973  Sterimol/B3: 5.18941
  Sterimol/B4: 9.51238  Sterimol/L: 19.3984 
 
 Surface and Volume Properties
  Accessible surface: 718  Positive charged surface: 436.494  Negative charged surface: 281.505  Volume: 392.625
  Hydrophobic surface: 488.905  Hydrophilic surface: 229.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.