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ENAMINE-ZINC03271195

 MMsINC code: MMs01342678
Type: Neutral
Formula: C25H20N6O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1nc2[nH]c3c(c2nn1)ccc
c3
InChI:   InChI=1/C25H20N6O3S/c1-34-18-12-10-17(11-13-18)27-24(33)15-6-8-16(9-7-15)26-21(32)14-35-25-29-23-22(30-31-25)19-4-2-3-5-20(19)28-23/h2-13H,14H2,1H3,(H,26,32)(H,27,33)(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.54 g/mol  logS: -8.79038  SlogP: 4.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00374674  Sterimol/B1: 2.43257  Sterimol/B2: 2.62782  Sterimol/B3: 3.26452
  Sterimol/B4: 5.73621  Sterimol/L: 28.9109 
 
 Surface and Volume Properties
  Accessible surface: 795.018  Positive charged surface: 457.397  Negative charged surface: 331.843  Volume: 432.375
  Hydrophobic surface: 577.375  Hydrophilic surface: 217.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.