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NCID-ZINC05835439

 MMsINC code: MMs02504528
Type: Neutral
Formula: C29H33NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NCc1cc(OC)cc(OC)c1)CCc1c2c(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C29H33NO6S/c1-32-19-11-17(12-20(14-19)33-2)16-30-23-9-7-18-13-25(34-3)28(35-4)29(36-5)27(18)21-8-10-26(37-6)24(31)15-22(21)23/h8,10-15,23,30H,7,9,16H2,1-6H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.65 g/mol  logS: -6.60508  SlogP: 5.23997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175494  Sterimol/B1: 2.49444  Sterimol/B2: 7.58276  Sterimol/B3: 7.62044
  Sterimol/B4: 8.48025  Sterimol/L: 16.9552 
 
 Surface and Volume Properties
  Accessible surface: 825.284  Positive charged surface: 614.498  Negative charged surface: 210.785  Volume: 495.25
  Hydrophobic surface: 693.378  Hydrophilic surface: 131.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs02504529
NCID-ZINC05835439