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PUBCHEM-ZINC00674117

 MMsINC code: MMs02725121
Type: Neutral
Formula: C27H24N2O3S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc
1
InChI:   InChI=1/C27H24N2O3S/c1-19-16-20(2)18-25(17-19)29-33(31,32)26-14-12-24(13-15-26)28-27(30)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-18,29H,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -8.39093  SlogP: 6.02354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785087  Sterimol/B1: 1.98597  Sterimol/B2: 4.66263  Sterimol/B3: 6.67941
  Sterimol/B4: 6.69374  Sterimol/L: 21.5128 
 
 Surface and Volume Properties
  Accessible surface: 745.343  Positive charged surface: 389.774  Negative charged surface: 345.648  Volume: 431.75
  Hydrophobic surface: 627.304  Hydrophilic surface: 118.039
 
 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.