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NCID-ZINC05579233

 MMsINC code: MMs02477507
Type: Neutral
Formula: C24H17N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C24H17N5O3S/c30-23(22-18-6-1-3-8-20(18)28-21-9-4-2-7-19(21)22)27-16-10-12-17(13-11-16)33(31,32)29-24-25-14-5-15-26-24/h1-15H,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.498 g/mol  logS: -6.95653  SlogP: 4.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960746  Sterimol/B1: 2.48594  Sterimol/B2: 4.85215  Sterimol/B3: 5.38049
  Sterimol/B4: 9.70818  Sterimol/L: 17.9684 
 
 Surface and Volume Properties
  Accessible surface: 697.794  Positive charged surface: 374.683  Negative charged surface: 313.179  Volume: 398.5
  Hydrophobic surface: 524.88  Hydrophilic surface: 172.914
 
 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.