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ENAMINE-ZINC03393384

 MMsINC code: MMs01415216
Type: Neutral
Formula: C19H14N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2=CC(=O)Nc3c2cccc3)cc1
InChI:   InChI=1/C19H14N4O4S2/c24-17-11-15(14-3-1-2-4-16(14)22-17)18(25)21-12-5-7-13(8-6-12)29(26,27)23-19-20-9-10-28-19/h1-11H,(H,20,23)(H,21,25)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.477 g/mol  logS: -5.35442  SlogP: 2.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310344  Sterimol/B1: 2.91023  Sterimol/B2: 3.6135  Sterimol/B3: 3.62364
  Sterimol/B4: 7.68216  Sterimol/L: 16.2574 
 
 Surface and Volume Properties
  Accessible surface: 622.228  Positive charged surface: 317.057  Negative charged surface: 305.17  Volume: 349
  Hydrophobic surface: 405.782  Hydrophilic surface: 216.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.