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ASINEX-ZINC00934070

 MMsINC code: MMs00226178
Type: Neutral
Formula: C16H23N5O2S
SMILES:   S(=O)(=O)(N(CC)C1CCCCC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C16H23N5O2S/c1-3-21(14-7-5-4-6-8-14)24(22,23)15-9-10-16(13(2)11-15)20-12-17-18-19-20/h9-12,14H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.459 g/mol  logS: -2.92571  SlogP: 2.31402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907189  Sterimol/B1: 2.1537  Sterimol/B2: 2.7113  Sterimol/B3: 5.00829
  Sterimol/B4: 7.47347  Sterimol/L: 15.8627 
 
 Surface and Volume Properties
  Accessible surface: 560.483  Positive charged surface: 325.747  Negative charged surface: 201.591  Volume: 322.75
  Hydrophobic surface: 447.127  Hydrophilic surface: 113.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.