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PUBCHEM-ZINC00755259

 MMsINC code: MMs02737703
Type: Neutral
Formula: C22H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)-c1ccncc1
InChI:   InChI=1/C22H18N4O3S2/c1-26(18-5-3-2-4-6-18)31(28,29)19-9-7-17(8-10-19)21(27)25-22-24-20(15-30-22)16-11-13-23-14-12-16/h2-15H,1H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.543 g/mol  logS: -5.7007  SlogP: 4.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328899  Sterimol/B1: 2.33098  Sterimol/B2: 2.83208  Sterimol/B3: 4.76784
  Sterimol/B4: 7.06588  Sterimol/L: 22.2814 
 
 Surface and Volume Properties
  Accessible surface: 700.632  Positive charged surface: 393.44  Negative charged surface: 307.192  Volume: 396.25
  Hydrophobic surface: 568.076  Hydrophilic surface: 132.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.