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ENAMINE-ZINC03323314

 MMsINC code: MMs01371463
Type: Neutral
Formula: C20H20N4OS
SMILES:   s1cc(nc1NC(=O)c1nccnc1)-c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C20H20N4OS/c25-19(17-12-21-10-11-22-17)24-20-23-18(13-26-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -5.80604  SlogP: 4.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214685  Sterimol/B1: 3.62449  Sterimol/B2: 3.62486  Sterimol/B3: 3.88705
  Sterimol/B4: 5.45221  Sterimol/L: 21.4429 
 
 Surface and Volume Properties
  Accessible surface: 630.818  Positive charged surface: 434.751  Negative charged surface: 196.066  Volume: 347.25
  Hydrophobic surface: 529.744  Hydrophilic surface: 101.074
 
 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.