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CHEMDIV-ZINC02457224

 MMsINC code: MMs00876315
Type: Neutral
Formula: C19H20N4O6S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H20N4O6S2/c1-13-10-11-20-19(21-13)23-30(24,25)15-6-4-14(5-7-15)22-31(26,27)16-8-9-17(28-2)18(12-16)29-3/h4-12,22H,1-3H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.523 g/mol  logS: -4.62731  SlogP: 2.40382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907976  Sterimol/B1: 4.10223  Sterimol/B2: 4.33494  Sterimol/B3: 4.55979
  Sterimol/B4: 6.6374  Sterimol/L: 18.9051 
 
 Surface and Volume Properties
  Accessible surface: 699.048  Positive charged surface: 448.004  Negative charged surface: 251.044  Volume: 386.875
  Hydrophobic surface: 492.783  Hydrophilic surface: 206.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.