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ENAMINE-ZINC05414258

 MMsINC code: MMs01610336
Type: Neutral
Formula: C16H16N6O2S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1nnnn1-c1ccc(cc1C)C
InChI:   InChI=1/C16H16N6O2S2/c1-9-3-4-12(10(2)7-9)22-16(19-20-21-22)26-8-13(23)18-15-11(14(17)24)5-6-25-15/h3-7H,8H2,1-2H3,(H2,17,24)(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.476 g/mol  logS: -5.52442  SlogP: 2.17034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023993  Sterimol/B1: 2.56352  Sterimol/B2: 3.26771  Sterimol/B3: 3.56772
  Sterimol/B4: 8.17445  Sterimol/L: 18.6196 
 
 Surface and Volume Properties
  Accessible surface: 624.071  Positive charged surface: 309.922  Negative charged surface: 281.225  Volume: 333.5
  Hydrophobic surface: 431.455  Hydrophilic surface: 192.616
 
 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.