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ENAMINE-ZINC03435643

 MMsINC code: MMs01440532
Type: Neutral
Formula: C20H16N4OS2
SMILES:   s1c(nc(-c2ccc(cc2)C)c1CC(=O)Nc1sccn1)-c1cccnc1
InChI:   InChI=1/C20H16N4OS2/c1-13-4-6-14(7-5-13)18-16(11-17(25)23-20-22-9-10-26-20)27-19(24-18)15-3-2-8-21-12-15/h2-10,12H,11H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -6.20688  SlogP: 4.81819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767117  Sterimol/B1: 2.35308  Sterimol/B2: 3.79763  Sterimol/B3: 4.58153
  Sterimol/B4: 10.5087  Sterimol/L: 17.6323 
 
 Surface and Volume Properties
  Accessible surface: 645.15  Positive charged surface: 384.392  Negative charged surface: 260.758  Volume: 354.125
  Hydrophobic surface: 552.443  Hydrophilic surface: 92.707
 
 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.