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CHEMDIV-ZINC02486424

 MMsINC code: MMs00880585
Type: Neutral
Formula: C24H17N5O3S2
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C24H17N5O3S2/c30-23(19-15-21(22-7-3-14-33-22)28-20-6-2-1-5-18(19)20)27-16-8-10-17(11-9-16)34(31,32)29-24-25-12-4-13-26-24/h1-15H,(H,27,30)(H,25,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.564 g/mol  logS: -7.12758  SlogP: 4.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879819  Sterimol/B1: 2.4757  Sterimol/B2: 4.99406  Sterimol/B3: 5.61254
  Sterimol/B4: 11.1133  Sterimol/L: 18.7917 
 
 Surface and Volume Properties
  Accessible surface: 733.838  Positive charged surface: 375.187  Negative charged surface: 353.461  Volume: 418
  Hydrophobic surface: 572.885  Hydrophilic surface: 160.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.