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PUBCHEM-ZINC00942744

 MMsINC code: MMs02743960
Type: Neutral
Formula: C19H14N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C(=C/c2ccccc2)\C#N)cc1
InChI:   InChI=1/C19H14N4O3S2/c20-13-15(12-14-4-2-1-3-5-14)18(24)22-16-6-8-17(9-7-16)28(25,26)23-19-21-10-11-27-19/h1-12H,(H,21,23)(H,22,24)/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -5.38086  SlogP: 3.48958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158695  Sterimol/B1: 2.68937  Sterimol/B2: 3.43351  Sterimol/B3: 6.19211
  Sterimol/B4: 7.96573  Sterimol/L: 15.2851 
 
 Surface and Volume Properties
  Accessible surface: 632.527  Positive charged surface: 328.57  Negative charged surface: 303.957  Volume: 351.625
  Hydrophobic surface: 430.728  Hydrophilic surface: 201.799
 
 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.