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PUBCHEM-ZINC00965315

 MMsINC code: MMs02745760
Type: Neutral
Formula: C27H24N6OS2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1C)Cc1ccccc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C27H24N6OS2/c1-19-9-5-6-13-23(19)33-24(15-20-10-3-2-4-11-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-12-7-8-14-28-21/h2-14,17H,15-16,18H2,1H3,(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.662 g/mol  logS: -6.55069  SlogP: 5.77309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103061  Sterimol/B1: 4.37122  Sterimol/B2: 5.34183  Sterimol/B3: 6.34919
  Sterimol/B4: 6.49805  Sterimol/L: 20.4134 
 
 Surface and Volume Properties
  Accessible surface: 815.93  Positive charged surface: 467.031  Negative charged surface: 348.9  Volume: 474.875
  Hydrophobic surface: 680.147  Hydrophilic surface: 135.783
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.