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PUBCHEM-ZINC00594236

 MMsINC code: MMs02711177
Type: Neutral
Formula: C24H27N5O2S
SMILES:   s1cc(nc1N)-c1ccc(NC(=O)CN(C(=O)C2CCCCC2)Cc2ccncc2)cc1
InChI:   InChI=1/C24H27N5O2S/c25-24-28-21(16-32-24)18-6-8-20(9-7-18)27-22(30)15-29(14-17-10-12-26-13-11-17)23(31)19-4-2-1-3-5-19/h6-13,16,19H,1-5,14-15H2,(H2,25,28)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.579 g/mol  logS: -5.60526  SlogP: 4.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894969  Sterimol/B1: 3.73095  Sterimol/B2: 4.55189  Sterimol/B3: 5.93935
  Sterimol/B4: 6.67811  Sterimol/L: 19.9622 
 
 Surface and Volume Properties
  Accessible surface: 741.167  Positive charged surface: 492.399  Negative charged surface: 248.768  Volume: 426.625
  Hydrophobic surface: 575.211  Hydrophilic surface: 165.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.