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PUBCHEM-ZINC06319279

 MMsINC code: MMs03671079
Type: Neutral
Formula: C24H17N3OS
SMILES:   s1c2c(nc1NC(=O)c1cc(nc3c1cccc3)-c1ccccc1C)cccc2
InChI:   InChI=1/C24H17N3OS/c1-15-8-2-3-9-16(15)21-14-18(17-10-4-5-11-19(17)25-21)23(28)27-24-26-20-12-6-7-13-22(20)29-24/h2-14H,1H3,(H,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.486 g/mol  logS: -8.09936  SlogP: 6.07222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306131  Sterimol/B1: 2.41413  Sterimol/B2: 4.96965  Sterimol/B3: 5.6698
  Sterimol/B4: 7.5857  Sterimol/L: 17.8035 
 
 Surface and Volume Properties
  Accessible surface: 652.888  Positive charged surface: 343.843  Negative charged surface: 300.463  Volume: 372.125
  Hydrophobic surface: 570.751  Hydrophilic surface: 82.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.