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ENAMINE-ZINC03434684

 MMsINC code: MMs01439872
Type: Neutral
Formula: C19H16N6O5S2
SMILES:   S(=O)(=O)(NCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1C#N
InChI:   InChI=1/C19H16N6O5S2/c20-12-14-4-1-2-5-17(14)32(29,30)23-13-18(26)24-15-6-8-16(9-7-15)31(27,28)25-19-21-10-3-11-22-19/h1-11,23H,13H2,(H,24,26)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.506 g/mol  logS: -4.73666  SlogP: 1.06608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480274  Sterimol/B1: 3.91294  Sterimol/B2: 4.05782  Sterimol/B3: 4.70885
  Sterimol/B4: 6.19246  Sterimol/L: 19.9408 
 
 Surface and Volume Properties
  Accessible surface: 682.522  Positive charged surface: 355.712  Negative charged surface: 326.81  Volume: 382.75
  Hydrophobic surface: 405.713  Hydrophilic surface: 276.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.