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IFLAB-ZINC02694920

 MMsINC code: MMs01994844
Type: Neutral
Formula: C17H17N3O5S3
SMILES:   s1c2cc(S(=O)(=O)N3CCOCC3)ccc2nc1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H17N3O5S3/c21-27(22,13-4-2-1-3-5-13)19-17-18-15-7-6-14(12-16(15)26-17)28(23,24)20-8-10-25-11-9-20/h1-7,12H,8-11H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.537 g/mol  logS: -4.53861  SlogP: 2.118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507905  Sterimol/B1: 2.46166  Sterimol/B2: 3.50678  Sterimol/B3: 5.15016
  Sterimol/B4: 6.79024  Sterimol/L: 17.6972 
 
 Surface and Volume Properties
  Accessible surface: 631.015  Positive charged surface: 339.429  Negative charged surface: 291.586  Volume: 354.625
  Hydrophobic surface: 462.489  Hydrophilic surface: 168.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.