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PUBCHEM-ZINC01150691

 MMsINC code: MMs02779819
Type: Neutral
Formula: C27H24N2O3S2
SMILES:   S(Cc1ccc(NC(=O)c2ccc(N(S(=O)(=O)c3ccccc3)C)cc2)cc1)c1ccccc1
InChI:   InChI=1/C27H24N2O3S2/c1-29(34(31,32)26-10-6-3-7-11-26)24-18-14-22(15-19-24)27(30)28-23-16-12-21(13-17-23)20-33-25-8-4-2-5-9-25/h2-19H,20H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.632 g/mol  logS: -7.88159  SlogP: 6.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217611  Sterimol/B1: 2.52245  Sterimol/B2: 3.07689  Sterimol/B3: 4.47945
  Sterimol/B4: 8.07546  Sterimol/L: 24.753 
 
 Surface and Volume Properties
  Accessible surface: 785.366  Positive charged surface: 408.602  Negative charged surface: 376.763  Volume: 450.625
  Hydrophobic surface: 660.401  Hydrophilic surface: 124.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.