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ASINEX-ZINC00958512

 MMsINC code: MMs00226486
Type: Neutral
Formula: C23H20N4O3S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C2=O
InChI:   InChI=1/C23H20N4O3S/c28-20(24-15-10-12-17(13-11-15)30-16-6-2-1-3-7-16)14-27-23(29)21-18-8-4-5-9-19(18)31-22(21)25-26-27/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -6.58768  SlogP: 5.51234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585267  Sterimol/B1: 3.68418  Sterimol/B2: 3.97055  Sterimol/B3: 5.61877
  Sterimol/B4: 5.69561  Sterimol/L: 20.9031 
 
 Surface and Volume Properties
  Accessible surface: 701.546  Positive charged surface: 406.209  Negative charged surface: 295.337  Volume: 391.625
  Hydrophobic surface: 631.655  Hydrophilic surface: 69.891
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.