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ENAMINE-ZINC03500751

 MMsINC code: MMs01476725
Type: Neutral
Formula: C17H15N5OS2
SMILES:   S(C)c1ccccc1NC(=O)CSc1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C17H15N5OS2/c1-24-14-9-5-3-7-12(14)18-15(23)10-25-17-21-20-16-19-11-6-2-4-8-13(11)22(16)17/h2-9H,10H2,1H3,(H,18,23)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.473 g/mol  logS: -6.91878  SlogP: 3.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121048  Sterimol/B1: 2.32049  Sterimol/B2: 2.89721  Sterimol/B3: 3.62551
  Sterimol/B4: 7.03222  Sterimol/L: 18.8 
 
 Surface and Volume Properties
  Accessible surface: 619.915  Positive charged surface: 325.454  Negative charged surface: 294.462  Volume: 328.5
  Hydrophobic surface: 417.946  Hydrophilic surface: 201.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.