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PUBCHEM-ZINC04548644

 MMsINC code: MMs03132211
Type: Neutral
Formula: C19H15N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C19H15N3O2S/c23-17(11-6-14-4-2-1-3-5-14)21-16-9-7-15(8-10-16)18(24)22-19-20-12-13-25-19/h1-13H,(H,21,23)(H,20,22,24)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -5.30205  SlogP: 4.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00582936  Sterimol/B1: 2.41165  Sterimol/B2: 2.74883  Sterimol/B3: 3.69924
  Sterimol/B4: 4.997  Sterimol/L: 22.3303 
 
 Surface and Volume Properties
  Accessible surface: 612.587  Positive charged surface: 323.96  Negative charged surface: 288.627  Volume: 323.375
  Hydrophobic surface: 496.022  Hydrophilic surface: 116.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.