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ASINEX-ZINC01325277

 MMsINC code: MMs00234863
Type: Neutral
Formula: C21H26N4O4S2
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)NCc2nc3c(n2C)cccc3)cc1
InChI:   InChI=1/C21H26N4O4S2/c1-25-20-10-6-5-9-19(20)23-21(25)15-22-30(26,27)17-11-13-18(14-12-17)31(28,29)24-16-7-3-2-4-8-16/h5-6,9-14,16,22,24H,2-4,7-8,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.595 g/mol  logS: -4.44541  SlogP: 3.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559038  Sterimol/B1: 3.56784  Sterimol/B2: 3.9998  Sterimol/B3: 5.34542
  Sterimol/B4: 6.44506  Sterimol/L: 21.1104 
 
 Surface and Volume Properties
  Accessible surface: 720.418  Positive charged surface: 427.318  Negative charged surface: 293.1  Volume: 409.25
  Hydrophobic surface: 533.375  Hydrophilic surface: 187.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.