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ENAMINE-ZINC05601437

 MMsINC code: MMs01626149
Type: Neutral
Formula: C23H16N4O2S
SMILES:   s1c2c(nc1NN\C=C\1/c3c(cccc3)C(=O)N(C/1=O)c1ccccc1)cccc2
InChI:   InChI=1/C23H16N4O2S/c28-21-17-11-5-4-10-16(17)18(22(29)27(21)15-8-2-1-3-9-15)14-24-26-23-25-19-12-6-7-13-20(19)30-23/h1-14,24H,(H,25,26)/b18-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.473 g/mol  logS: -6.43412  SlogP: 4.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232487  Sterimol/B1: 2.56498  Sterimol/B2: 3.38129  Sterimol/B3: 3.43151
  Sterimol/B4: 11.6224  Sterimol/L: 17.9888 
 
 Surface and Volume Properties
  Accessible surface: 664.139  Positive charged surface: 339.388  Negative charged surface: 324.751  Volume: 371.125
  Hydrophobic surface: 556.704  Hydrophilic surface: 107.435
 
 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.