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ASINEX-ZINC01342969

 MMsINC code: MMs00240696
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C16H16N4OS2/c1-10(2)14-18-12-6-4-3-5-11(12)15(20-14)23-9-13(21)19-16-17-7-8-22-16/h3-8,10H,9H2,1-2H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.33071  SlogP: 3.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318992  Sterimol/B1: 2.37488  Sterimol/B2: 2.57551  Sterimol/B3: 4.87435
  Sterimol/B4: 9.32673  Sterimol/L: 17.1237 
 
 Surface and Volume Properties
  Accessible surface: 586.006  Positive charged surface: 341.464  Negative charged surface: 239.257  Volume: 314.625
  Hydrophobic surface: 417.145  Hydrophilic surface: 168.861
 
 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.