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PUBCHEM-ZINC02865315

 MMsINC code: MMs02946124
Type: Neutral
Formula: C19H19N3O4S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCCOC)cc1
InChI:   InChI=1/C19H19N3O4S3/c1-26-11-13-27-17-5-3-2-4-16(17)18(23)21-14-6-8-15(9-7-14)29(24,25)22-19-20-10-12-28-19/h2-10,12H,11,13H2,1H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=94.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.576 g/mol  logS: -5.65212  SlogP: 3.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08748  Sterimol/B1: 2.18169  Sterimol/B2: 4.41003  Sterimol/B3: 5.54905
  Sterimol/B4: 10.3488  Sterimol/L: 18.3842 
 
 Surface and Volume Properties
  Accessible surface: 694.849  Positive charged surface: 421.802  Negative charged surface: 273.046  Volume: 381.125
  Hydrophobic surface: 522.726  Hydrophilic surface: 172.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.