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ENAMINE-ZINC04501162

 MMsINC code: MMs01543629
Type: Neutral
Formula: C18H15N5OS
SMILES:   S(CC(=O)Nc1ccccc1C#N)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H15N5OS/c1-13-6-2-5-9-16(13)23-12-20-22-18(23)25-11-17(24)21-15-8-4-3-7-14(15)10-19/h2-9,12H,11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.83222  SlogP: 3.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542262  Sterimol/B1: 2.22536  Sterimol/B2: 3.81323  Sterimol/B3: 5.94005
  Sterimol/B4: 6.09355  Sterimol/L: 16.7079 
 
 Surface and Volume Properties
  Accessible surface: 606.091  Positive charged surface: 327.039  Negative charged surface: 279.052  Volume: 326.875
  Hydrophobic surface: 434.496  Hydrophilic surface: 171.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.