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IBS-ZINC02091815

 MMsINC code: MMs01782448
Type: Neutral
Formula: C27H27NO7S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H27NO7S/c1-16(2)13-24(28-36(31,32)20-9-5-17(3)6-10-20)27(30)34-19-8-12-22-21-11-7-18(33-4)14-23(21)26(29)35-25(22)15-19/h5-12,14-16,24,28H,13H2,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.579 g/mol  logS: -8.75376  SlogP: 4.50182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055778  Sterimol/B1: 2.55  Sterimol/B2: 3.53674  Sterimol/B3: 4.37029
  Sterimol/B4: 10.141  Sterimol/L: 20.4772 
 
 Surface and Volume Properties
  Accessible surface: 757.289  Positive charged surface: 447.036  Negative charged surface: 299.258  Volume: 461.75
  Hydrophobic surface: 561.245  Hydrophilic surface: 196.044
 
 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: 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.