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ASINEX-ZINC01342513

 MMsINC code: MMs00240403
Type: Neutral
Formula: C19H21N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(NC(=O)C)cc2C)n1CC
InChI:   InChI=1/C19H21N5O2S2/c1-4-24-18(16-6-5-9-27-16)22-23-19(24)28-11-17(26)21-15-8-7-14(10-12(15)2)20-13(3)25/h5-10H,4,11H2,1-3H3,(H,20,25)(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.542 g/mol  logS: -6.5023  SlogP: 4.29052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171916  Sterimol/B1: 2.02957  Sterimol/B2: 2.54185  Sterimol/B3: 4.21798
  Sterimol/B4: 7.05424  Sterimol/L: 23.362 
 
 Surface and Volume Properties
  Accessible surface: 691.681  Positive charged surface: 399.117  Negative charged surface: 292.564  Volume: 377.625
  Hydrophobic surface: 519.232  Hydrophilic surface: 172.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.