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ENAMINE-ZINC03335494

 MMsINC code: MMs01379500
Type: Neutral
Formula: C13H11N5OS
SMILES:   s1ccc(C)c1C(=O)Nc1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H11N5OS/c1-9-6-7-20-12(9)13(19)15-10-2-4-11(5-3-10)18-8-14-16-17-18/h2-8H,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.331 g/mol  logS: -2.99046  SlogP: 2.28452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015373  Sterimol/B1: 2.07136  Sterimol/B2: 2.14314  Sterimol/B3: 3.21166
  Sterimol/B4: 6.09127  Sterimol/L: 16.3567 
 
 Surface and Volume Properties
  Accessible surface: 492.561  Positive charged surface: 214.464  Negative charged surface: 244.038  Volume: 251.25
  Hydrophobic surface: 413.679  Hydrophilic surface: 78.882
 
 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.