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ASINEX-ZINC00922969

 MMsINC code: MMs00222096
Type: Neutral
Formula: C24H26N4O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)NCc2nc3c(n2C)cccc3)c
c1
InChI:   InChI=1/C24H26N4O4S2/c1-3-28(18-19-9-5-4-6-10-19)34(31,32)21-15-13-20(14-16-21)33(29,30)25-17-24-26-22-11-7-8-12-23(22)27(24)2/h4-16,25H,3,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.628 g/mol  logS: -5.14496  SlogP: 4.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337062  Sterimol/B1: 2.34975  Sterimol/B2: 3.3954  Sterimol/B3: 5.67723
  Sterimol/B4: 8.15586  Sterimol/L: 23.0487 
 
 Surface and Volume Properties
  Accessible surface: 763.014  Positive charged surface: 424.16  Negative charged surface: 338.854  Volume: 448
  Hydrophobic surface: 584.655  Hydrophilic surface: 178.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.