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ASINEX-ZINC01356970

 MMsINC code: MMs00244692
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NC1CCC(CC1)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c1-11-2-4-12(5-3-11)16-22(20,21)14-8-6-13(7-9-14)19-10-15-17-18-19/h6-12,16H,2-5H2,1H3/t11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.87767  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104806  Sterimol/B1: 2.2796  Sterimol/B2: 3.55066  Sterimol/B3: 3.82655
  Sterimol/B4: 8.00039  Sterimol/L: 15.3805 
 
 Surface and Volume Properties
  Accessible surface: 532.641  Positive charged surface: 292.725  Negative charged surface: 206.331  Volume: 287.25
  Hydrophobic surface: 388.083  Hydrophilic surface: 144.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.