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IBS-ZINC02095922

 MMsINC code: MMs01783544
Type: Neutral
Formula: C32H32N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1c2c(OC(=O)C=C2CCCC)cc(
c1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C32H32N2O6S/c1-4-5-8-22-18-30(35)39-28-15-21(3)16-29(31(22)28)40-32(36)27(17-23-19-33-26-10-7-6-9-25(23)26)34-41(37,38)24-13-11-20(2)12-14-24/h6-7,9-16,18-19,27,33-34H,4-5,8,17H2,1-3H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.682 g/mol  logS: -9.69265  SlogP: 5.77251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178371  Sterimol/B1: 2.4613  Sterimol/B2: 2.72739  Sterimol/B3: 7.72854
  Sterimol/B4: 8.66478  Sterimol/L: 17.1531 
 
 Surface and Volume Properties
  Accessible surface: 743.916  Positive charged surface: 423.255  Negative charged surface: 318.02  Volume: 534.75
  Hydrophobic surface: 540.279  Hydrophilic surface: 203.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.