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IBS-ZINC02092350

 MMsINC code: MMs01782602
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1c2c(OC(=O)C=C2CC)cc(c1
)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O6S/c1-4-20-16-28(33)37-26-13-19(3)14-27(29(20)26)38-30(34)25(15-21-17-31-24-8-6-5-7-23(21)24)32-39(35,36)22-11-9-18(2)10-12-22/h5-14,16-17,25,31-32H,4,15H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -8.66221  SlogP: 4.99231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124646  Sterimol/B1: 3.01158  Sterimol/B2: 4.2021  Sterimol/B3: 5.60136
  Sterimol/B4: 8.117  Sterimol/L: 17.1664 
 
 Surface and Volume Properties
  Accessible surface: 715.412  Positive charged surface: 407.033  Negative charged surface: 305.907  Volume: 495.125
  Hydrophobic surface: 511.533  Hydrophilic surface: 203.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.