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PUBCHEM-ZINC03870866

 MMsINC code: MMs03079984
Type: Neutral
Formula: C13H14N2O5S3
SMILES:   s1c2S(=O)(=O)N(CCc2cc1S(=O)(=O)N)c1cc(OC)ccc1
InChI:   InChI=1/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.462 g/mol  logS: -3.85943  SlogP: 1.15547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825246  Sterimol/B1: 2.53775  Sterimol/B2: 3.54108  Sterimol/B3: 4.37763
  Sterimol/B4: 7.27883  Sterimol/L: 16.1048 
 
 Surface and Volume Properties
  Accessible surface: 549.199  Positive charged surface: 292.039  Negative charged surface: 257.161  Volume: 294.25
  Hydrophobic surface: 345.411  Hydrophilic surface: 203.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03079985
PUBCHEM-ZINC03870866