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IBS-ZINC02151602

 MMsINC code: MMs01795997
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C=C2C)c1C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C29H26N2O6S/c1-17-8-10-21(11-9-17)38(34,35)31-25(15-20-16-30-24-7-5-4-6-23(20)24)29(33)36-26-13-12-22-18(2)14-27(32)37-28(22)19(26)3/h4-14,16,25,30-31H,15H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -7.83354  SlogP: 4.60221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971742  Sterimol/B1: 2.50161  Sterimol/B2: 4.41226  Sterimol/B3: 4.63737
  Sterimol/B4: 11.6127  Sterimol/L: 19.1717 
 
 Surface and Volume Properties
  Accessible surface: 775.316  Positive charged surface: 436.971  Negative charged surface: 335.635  Volume: 482.625
  Hydrophobic surface: 608.233  Hydrophilic surface: 167.083
 
 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.