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PUBCHEM-ZINC01118524

 MMsINC code: MMs02773637
Type: Neutral
Formula: C27H24N2O3S2
SMILES:   S(c1ccccc1NC(=O)c1ccc(cc1)CN(S(=O)(=O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H24N2O3S2/c1-34(31,32)29(23-10-4-2-5-11-23)20-21-16-18-22(19-17-21)27(30)28-25-14-8-9-15-26(25)33-24-12-6-3-7-13-24/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)=131.115 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: 0.0692647  Sterimol/B1: 3.39787  Sterimol/B2: 3.80271  Sterimol/B3: 5.09288
  Sterimol/B4: 8.22978  Sterimol/L: 19.7503 
 
 Surface and Volume Properties
  Accessible surface: 760.953  Positive charged surface: 387.373  Negative charged surface: 373.58  Volume: 452.875
  Hydrophobic surface: 634.014  Hydrophilic surface: 126.939
 
 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.