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ASINEX-ZINC04171051

 MMsINC code: MMs00314976
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(CC(=O)c1cc(OC)c(NC(=O)CC)cc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H19N5O3S/c1-3-15(23)19-10-5-4-9(6-12(10)24-2)11(22)8-25-16-20-13(17)7-14(18)21-16/h4-7H,3,8H2,1-2H3,(H,19,23)(H4,17,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -4.53601  SlogP: 1.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107389  Sterimol/B1: 2.1615  Sterimol/B2: 2.52473  Sterimol/B3: 3.14927
  Sterimol/B4: 9.26568  Sterimol/L: 18.9463 
 
 Surface and Volume Properties
  Accessible surface: 641.465  Positive charged surface: 441.484  Negative charged surface: 199.981  Volume: 324.25
  Hydrophobic surface: 323.464  Hydrophilic surface: 318.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.