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SIAL-ZINC04552128

 MMsINC code: MMs03922435
Type: Neutral
Formula: C24H19N7O2S
SMILES:   s1c2c(nc1N\N=C(/N=Nc1cc3c(cc1)C(=O)NNC3=O)\CCc1ccccc1)cccc2
InChI:   InChI=1/C24H19N7O2S/c32-22-17-12-11-16(14-18(17)23(33)30-29-22)26-27-21(13-10-15-6-2-1-3-7-15)28-31-24-25-19-8-4-5-9-20(19)34-24/h1-9,11-12,14H,10,13H2,(H,25,31)(H,29,32)(H,30,33)/b27-26+,28-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.529 g/mol  logS: -7.00821  SlogP: 4.82657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010651  Sterimol/B1: 2.43997  Sterimol/B2: 2.66273  Sterimol/B3: 2.97696
  Sterimol/B4: 14.6492  Sterimol/L: 19.2531 
 
 Surface and Volume Properties
  Accessible surface: 780.249  Positive charged surface: 415.209  Negative charged surface: 365.04  Volume: 421.125
  Hydrophobic surface: 561.34  Hydrophilic surface: 218.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.