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ASINEX-ZINC04831835

 MMsINC code: MMs00375151
Type: Neutral
Formula: C15H22N4O5S
SMILES:   S(=O)(=O)(NC(=O)CCC(OC)=O)c1ccc(N=NN(CC)CC)cc1
InChI:   InChI=1/C15H22N4O5S/c1-4-19(5-2)18-16-12-6-8-13(9-7-12)25(22,23)17-14(20)10-11-15(21)24-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)/b18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.43 g/mol  logS: -2.4783  SlogP: 1.7852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721267  Sterimol/B1: 2.36974  Sterimol/B2: 5.11683  Sterimol/B3: 5.76115
  Sterimol/B4: 7.68876  Sterimol/L: 17.4663 
 
 Surface and Volume Properties
  Accessible surface: 655.713  Positive charged surface: 438.117  Negative charged surface: 217.596  Volume: 335.625
  Hydrophobic surface: 468.55  Hydrophilic surface: 187.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.