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PUBCHEM-ZINC03833860

 MMsINC code: MMs03077506
Type: Neutral
Formula: C32H34N2O6S
SMILES:   S1(=O)(=O)N(Cc2ccccc2)C(COc2ccccc2)C(O)C(O)C(N1Cc1ccccc1)COc
1ccccc1
InChI:   InChI=1/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.698 g/mol  logS: -6.21645  SlogP: 4.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113588  Sterimol/B1: 2.35176  Sterimol/B2: 3.18666  Sterimol/B3: 5.09802
  Sterimol/B4: 12.5785  Sterimol/L: 20.9219 
 
 Surface and Volume Properties
  Accessible surface: 819.985  Positive charged surface: 483.552  Negative charged surface: 336.433  Volume: 531.625
  Hydrophobic surface: 741.758  Hydrophilic surface: 78.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.