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ASINEX-ZINC01370812

 MMsINC code: MMs00250194
Type: Neutral
Formula: C23H23N5O4S2
SMILES:   s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)c12)-c1ccc(OC)cc
1
InChI:   InChI=1/C23H23N5O4S2/c1-31-17-5-3-16(4-6-17)20-21-22(33-26-20)23(25-15-24-21)27-11-13-28(14-12-27)34(29,30)19-9-7-18(32-2)8-10-19/h3-10,15H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.6 g/mol  logS: -5.39602  SlogP: 3.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306096  Sterimol/B1: 3.50657  Sterimol/B2: 4.38428  Sterimol/B3: 4.86356
  Sterimol/B4: 5.36283  Sterimol/L: 24.8859 
 
 Surface and Volume Properties
  Accessible surface: 750.096  Positive charged surface: 544.845  Negative charged surface: 205.251  Volume: 433.75
  Hydrophobic surface: 590.5  Hydrophilic surface: 159.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.