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PUBCHEM-ZINC01129073

 MMsINC code: MMs02775978
Type: Neutral
Formula: C27H24N2O3S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)C)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N2O3S/c1-19-7-6-8-20(2)26(19)29-33(31,32)25-17-15-24(16-18-25)28-27(30)23-13-11-22(12-14-23)21-9-4-3-5-10-21/h3-18,29H,1-2H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=128.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -7.76403  SlogP: 6.02354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040738  Sterimol/B1: 2.35053  Sterimol/B2: 5.28607  Sterimol/B3: 5.49085
  Sterimol/B4: 6.42439  Sterimol/L: 21.906 
 
 Surface and Volume Properties
  Accessible surface: 726.263  Positive charged surface: 378.385  Negative charged surface: 336.853  Volume: 431.5
  Hydrophobic surface: 623.607  Hydrophilic surface: 102.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.