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PUBCHEM-ZINC04522077

 MMsINC code: MMs03128027
Type: Neutral
Formula: C27H32N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)N(CC(O)c1cc(O)ccc1)CC)c1c(C)c(cc(C)c
1C)C
InChI:   InChI=1/C27H32N2O5S/c1-6-29(16-25(31)21-10-9-11-22(30)15-21)27(32)23-12-7-8-13-24(23)28-35(33,34)26-19(4)17(2)14-18(3)20(26)5/h7-15,25,28,30-31H,6,16H2,1-5H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.628 g/mol  logS: -5.88626  SlogP: 4.71788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14858  Sterimol/B1: 2.45432  Sterimol/B2: 5.44414  Sterimol/B3: 6.40489
  Sterimol/B4: 7.23147  Sterimol/L: 17.8802 
 
 Surface and Volume Properties
  Accessible surface: 703.203  Positive charged surface: 406.125  Negative charged surface: 297.078  Volume: 469
  Hydrophobic surface: 542.599  Hydrophilic surface: 160.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.