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PUBCHEM-ZINC00991662

 MMsINC code: MMs02751422
Type: Neutral
Formula: C30H26O8S
SMILES:   S(=O)(=O)(c1cc(OC(=O)c2cc(OC)ccc2)ccc1OC(=O)c1cc(OC)ccc1)c1c
c(C)c(cc1)C
InChI:   InChI=1/C30H26O8S/c1-19-11-13-26(15-20(19)2)39(33,34)28-18-25(37-29(31)21-7-5-9-23(16-21)35-3)12-14-27(28)38-30(32)22-8-6-10-24(17-22)36-4/h5-18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.596 g/mol  logS: -8.62615  SlogP: 5.59184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466284  Sterimol/B1: 2.67171  Sterimol/B2: 4.22752  Sterimol/B3: 4.46685
  Sterimol/B4: 12.4318  Sterimol/L: 21.551 
 
 Surface and Volume Properties
  Accessible surface: 849.779  Positive charged surface: 505.791  Negative charged surface: 343.988  Volume: 491.625
  Hydrophobic surface: 730.456  Hydrophilic surface: 119.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.