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PUBCHEM-ZINC02882249

 MMsINC code: MMs02952799
Type: Neutral
Formula: C27H24ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1ccc(cc1C)C)C(=O)Nc1ccccc1C(=O)NCc1occ
c1
InChI:   InChI=1/C27H24ClN3O5S/c1-17-9-12-23(18(2)14-17)31-37(34,35)25-15-19(10-11-22(25)28)26(32)30-24-8-4-3-7-21(24)27(33)29-16-20-6-5-13-36-20/h3-15,31H,16H2,1-2H3,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.024 g/mol  logS: -8.05099  SlogP: 5.79934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129583  Sterimol/B1: 2.36204  Sterimol/B2: 2.65723  Sterimol/B3: 8.49353
  Sterimol/B4: 8.95874  Sterimol/L: 20.9097 
 
 Surface and Volume Properties
  Accessible surface: 817.202  Positive charged surface: 401.9  Negative charged surface: 415.302  Volume: 473.125
  Hydrophobic surface: 672.062  Hydrophilic surface: 145.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.