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IBS-ZINC02150374

 MMsINC code: MMs01795787
Type: Neutral
Formula: C32H27NO7S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2c2ccc(OC)cc2)c1C)=O)c1cccc
c1)c1ccc(cc1)C
InChI:   InChI=1/C32H27NO7S/c1-20-9-15-25(16-10-20)41(36,37)33-30(23-7-5-4-6-8-23)32(35)39-28-18-17-26-27(19-29(34)40-31(26)21(28)2)22-11-13-24(38-3)14-12-22/h4-19,30,33H,1-3H3/t30-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.634 g/mol  logS: -8.97964  SlogP: 5.20073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525989  Sterimol/B1: 3.64844  Sterimol/B2: 4.41087  Sterimol/B3: 5.66448
  Sterimol/B4: 8.31352  Sterimol/L: 22.2231 
 
 Surface and Volume Properties
  Accessible surface: 845.722  Positive charged surface: 501.788  Negative charged surface: 343.934  Volume: 518.125
  Hydrophobic surface: 680.888  Hydrophilic surface: 164.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.