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CHEMBRIDGE-ZINC04723824

 MMsINC code: MMs00779881
Type: Neutral
Formula: C20H19N5OS2
SMILES:   s1cccc1CNc1nc(nn1C(=O)Cc1ccccc1)NCc1sccc1
InChI:   InChI=1/C20H19N5OS2/c26-18(12-15-6-2-1-3-7-15)25-20(22-14-17-9-5-11-28-17)23-19(24-25)21-13-16-8-4-10-27-16/h1-11H,12-14H2,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.538 g/mol  logS: -6.03961  SlogP: 5.04097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599002  Sterimol/B1: 2.097  Sterimol/B2: 3.86231  Sterimol/B3: 3.89998
  Sterimol/B4: 11.2357  Sterimol/L: 18.7977 
 
 Surface and Volume Properties
  Accessible surface: 717.051  Positive charged surface: 387.077  Negative charged surface: 329.974  Volume: 375.125
  Hydrophobic surface: 614.384  Hydrophilic surface: 102.667
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.