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ENAMINE-ZINC05268159

 MMsINC code: MMs01606064
Type: Neutral
Formula: C16H14N4O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)c2nc3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C16H14N4O4S/c1-11(21)19-25(23,24)13-7-5-12(6-8-13)17-16(22)14-10-20-9-3-2-4-15(20)18-14/h2-10H,1H3,(H,17,22)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.378 g/mol  logS: -3.17117  SlogP: 1.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308403  Sterimol/B1: 2.49124  Sterimol/B2: 2.50127  Sterimol/B3: 4.96064
  Sterimol/B4: 6.50277  Sterimol/L: 18.4827 
 
 Surface and Volume Properties
  Accessible surface: 585.625  Positive charged surface: 303.279  Negative charged surface: 282.345  Volume: 304.625
  Hydrophobic surface: 403.485  Hydrophilic surface: 182.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.