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ENAMINE-ZINC07000608

 MMsINC code: MMs01717962
Type: Neutral
Formula: C16H14N4OS
SMILES:   s1cccc1-c1nc(N2CC(=O)NCC2)c2c(n1)cccc2
InChI:   InChI=1/C16H14N4OS/c21-14-10-20(8-7-17-14)16-11-4-1-2-5-12(11)18-15(19-16)13-6-3-9-22-13/h1-6,9H,7-8,10H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -5.00271  SlogP: 2.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885517  Sterimol/B1: 3.07505  Sterimol/B2: 3.52786  Sterimol/B3: 3.9797
  Sterimol/B4: 9.01272  Sterimol/L: 13.8015 
 
 Surface and Volume Properties
  Accessible surface: 525.769  Positive charged surface: 302.458  Negative charged surface: 220.542  Volume: 281
  Hydrophobic surface: 412.151  Hydrophilic surface: 113.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.