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PUBCHEM-ZINC01206717

 MMsINC code: MMs02787796
Type: Neutral
Formula: C29H28N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC(C)c1ccccc1)c1ccc(OC)cc
1
InChI:   InChI=1/C29H28N2O4S/c1-22(24-13-7-4-8-14-24)30-29(32)27-15-9-10-16-28(27)31(21-23-11-5-3-6-12-23)36(33,34)26-19-17-25(35-2)18-20-26/h3-20,22H,21H2,1-2H3,(H,30,32)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.619 g/mol  logS: -7.18182  SlogP: 5.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156459  Sterimol/B1: 4.96316  Sterimol/B2: 5.12855  Sterimol/B3: 5.3737
  Sterimol/B4: 6.52584  Sterimol/L: 19.115 
 
 Surface and Volume Properties
  Accessible surface: 739.205  Positive charged surface: 446.5  Negative charged surface: 292.705  Volume: 474.375
  Hydrophobic surface: 672.818  Hydrophilic surface: 66.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.