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ASINEX-ZINC01355955

 MMsINC code: MMs00244299
Type: Neutral
Formula: C16H19N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1CC)CCC)cccc2
InChI:   InChI=1/C16H19N5OS2/c1-3-7-13-19-20-16(21(13)4-2)23-10-14(22)18-15-17-11-8-5-6-9-12(11)24-15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.494 g/mol  logS: -5.8203  SlogP: 3.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015073  Sterimol/B1: 2.47911  Sterimol/B2: 3.22099  Sterimol/B3: 3.47417
  Sterimol/B4: 5.36911  Sterimol/L: 21.2533 
 
 Surface and Volume Properties
  Accessible surface: 625.013  Positive charged surface: 377.563  Negative charged surface: 247.45  Volume: 331.125
  Hydrophobic surface: 428.218  Hydrophilic surface: 196.795
 
 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.