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IBS-ZINC02092789

 MMsINC code: MMs01782725
Type: Neutral
Formula: C27H24ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2CC)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1cc
ccc1
InChI:   InChI=1/C27H24ClNO6S/c1-3-19-14-26(30)34-24-16-25(22(28)15-21(19)24)35-27(31)23(13-18-7-5-4-6-8-18)29-36(32,33)20-11-9-17(2)10-12-20/h4-12,14-16,23,29H,3,13H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=139.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.009 g/mol  logS: -8.63268  SlogP: 4.85599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074927  Sterimol/B1: 4.0073  Sterimol/B2: 4.9875  Sterimol/B3: 5.7628
  Sterimol/B4: 7.17769  Sterimol/L: 18.281 
 
 Surface and Volume Properties
  Accessible surface: 762.606  Positive charged surface: 407.289  Negative charged surface: 355.317  Volume: 463.5
  Hydrophobic surface: 604.059  Hydrophilic surface: 158.547
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.