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PUBCHEM-ZINC05415604

 MMsINC code: MMs03261850
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   S(=O)(=O)(N\1C=CC=C/C/1=N\S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O4S2/c1-15-6-10-17(11-7-15)26(22,23)20-19-5-3-4-14-21(19)27(24,25)18-12-8-16(2)9-13-18/h3-14H,1-2H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -5.72086  SlogP: 3.16504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108311  Sterimol/B1: 4.10683  Sterimol/B2: 4.60123  Sterimol/B3: 4.8538
  Sterimol/B4: 8.10143  Sterimol/L: 14.9677 
 
 Surface and Volume Properties
  Accessible surface: 617.708  Positive charged surface: 308.725  Negative charged surface: 308.983  Volume: 348.75
  Hydrophobic surface: 513.609  Hydrophilic surface: 104.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.