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PUBCHEM-ZINC01040045

 MMsINC code: MMs02760494
Type: Neutral
Formula: C19H16N4O4S
SMILES:   S(=O)(=O)(C)c1cc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)ccc1
InChI:   InChI=1/C19H16N4O4S/c1-28(26,27)15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.427 g/mol  logS: -4.52677  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152808  Sterimol/B1: 2.48048  Sterimol/B2: 3.7637  Sterimol/B3: 4.63766
  Sterimol/B4: 9.56387  Sterimol/L: 14.7167 
 
 Surface and Volume Properties
  Accessible surface: 616.95  Positive charged surface: 351.841  Negative charged surface: 265.109  Volume: 344.75
  Hydrophobic surface: 443.412  Hydrophilic surface: 173.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.