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PUBCHEM-ZINC02850723

 MMsINC code: MMs02938062
Type: Neutral
Formula: C19H19N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H19N3O5S2/c1-26-15-4-6-16(7-5-15)27-12-10-18(23)21-14-2-8-17(9-3-14)29(24,25)22-19-20-11-13-28-19/h2-9,11,13H,10,12H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.509 g/mol  logS: -4.4972  SlogP: 3.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189841  Sterimol/B1: 3.31824  Sterimol/B2: 3.46312  Sterimol/B3: 4.00798
  Sterimol/B4: 6.56148  Sterimol/L: 22.1636 
 
 Surface and Volume Properties
  Accessible surface: 696.095  Positive charged surface: 423.095  Negative charged surface: 273  Volume: 369.875
  Hydrophobic surface: 521.537  Hydrophilic surface: 174.558
 
 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.