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PUBCHEM-ZINC04238370

 MMsINC code: MMs03106045
Type: Neutral
Formula: C24H19N5O2S
SMILES:   s1cccc1C1=Nc2c(nc(nc2)Nc2ccccc2)N(Cc2cc(OC)ccc2)C1=O
InChI:   InChI=1/C24H19N5O2S/c1-31-18-10-5-7-16(13-18)15-29-22-19(27-21(23(29)30)20-11-6-12-32-20)14-25-24(28-22)26-17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -6.91449  SlogP: 5.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775231  Sterimol/B1: 2.29136  Sterimol/B2: 2.35222  Sterimol/B3: 5.7324
  Sterimol/B4: 11.9406  Sterimol/L: 18.0527 
 
 Surface and Volume Properties
  Accessible surface: 708.447  Positive charged surface: 435.483  Negative charged surface: 272.964  Volume: 405.625
  Hydrophobic surface: 619.453  Hydrophilic surface: 88.994
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.