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ASINEX-ZINC04816065

 MMsINC code: MMs00373119
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H20N6O2S2/c1-11-4-5-13(12(2)8-11)20-15(25)9-14-22-23-18(24(14)3)28-10-16(26)21-17-19-6-7-27-17/h4-8H,9-10H2,1-3H3,(H,20,25)(H,19,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.466  SlogP: 3.15961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352803  Sterimol/B1: 2.24989  Sterimol/B2: 3.28375  Sterimol/B3: 4.21747
  Sterimol/B4: 7.57449  Sterimol/L: 22.2941 
 
 Surface and Volume Properties
  Accessible surface: 713.253  Positive charged surface: 438.861  Negative charged surface: 274.392  Volume: 371.75
  Hydrophobic surface: 529.978  Hydrophilic surface: 183.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.