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PUBCHEM-ZINC00636148

 MMsINC code: MMs02717133
Type: Neutral
Formula: C24H21N5O4S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)c1ccccc1OC)cccc3)c1ccc(NC(=O)C)cc
1
InChI:   InChI=1/C24H21N5O4S/c1-16(30)25-17-11-13-18(14-12-17)34(31,32)29-15-28(21-9-5-6-10-22(21)33-2)23-24(29)27-20-8-4-3-7-19(20)26-23/h3-14H,15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.529 g/mol  logS: -4.90946  SlogP: 3.9013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167216  Sterimol/B1: 3.18298  Sterimol/B2: 4.7394  Sterimol/B3: 7.22525
  Sterimol/B4: 8.66494  Sterimol/L: 17.9867 
 
 Surface and Volume Properties
  Accessible surface: 740.427  Positive charged surface: 447.878  Negative charged surface: 292.548  Volume: 424.125
  Hydrophobic surface: 592.527  Hydrophilic surface: 147.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.