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PUBCHEM-ZINC06140602

 MMsINC code: MMs03561690
Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(=O)(=O)(N(NC(=O)c1ccccc1)Cc1cccnc1)c1ccccc1
InChI:   InChI=1/C19H17N3O3S/c23-19(17-9-3-1-4-10-17)21-22(15-16-8-7-13-20-14-16)26(24,25)18-11-5-2-6-12-18/h1-14H,15H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -3.67902  SlogP: 2.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863109  Sterimol/B1: 3.36501  Sterimol/B2: 3.41497  Sterimol/B3: 4.16983
  Sterimol/B4: 9.88938  Sterimol/L: 14.7791 
 
 Surface and Volume Properties
  Accessible surface: 593.842  Positive charged surface: 331.776  Negative charged surface: 262.067  Volume: 336.875
  Hydrophobic surface: 508.671  Hydrophilic surface: 85.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.