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ENAMINE-ZINC00627334

 MMsINC code: MMs01234164
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C=C(c2cc1CC)C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-21-16-23-19(3)14-27(30)34-26(23)17-25(21)35-28(31)24(15-20-8-6-5-7-9-20)29-36(32,33)22-12-10-18(2)11-13-22/h5-14,16-17,24,29H,4,15H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -8.05886  SlogP: 4.37486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105525  Sterimol/B1: 2.16775  Sterimol/B2: 5.84227  Sterimol/B3: 6.90789
  Sterimol/B4: 7.13088  Sterimol/L: 18.1473 
 
 Surface and Volume Properties
  Accessible surface: 760.834  Positive charged surface: 430.219  Negative charged surface: 330.615  Volume: 463.75
  Hydrophobic surface: 607.182  Hydrophilic surface: 153.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.