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PHARMEK-ZINC01873087

 MMsINC code: MMs02623602
Type: Neutral
Formula: C32H26ClNO6S
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC(=O)C(NS(=O)(=O)c1ccc(cc1
)C)Cc1ccccc1)cc2
InChI:   InChI=1/C32H26ClNO6S/c1-20-8-15-26(16-9-20)41(37,38)34-28(18-22-6-4-3-5-7-22)32(36)40-25-14-17-27-29(19-25)39-21(2)30(31(27)35)23-10-12-24(33)13-11-23/h3-17,19,28,34H,18H2,1-2H3/t28-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.08 g/mol  logS: -9.5815  SlogP: 6.14989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506751  Sterimol/B1: 2.09484  Sterimol/B2: 3.42653  Sterimol/B3: 5.59249
  Sterimol/B4: 10.7449  Sterimol/L: 23.7423 
 
 Surface and Volume Properties
  Accessible surface: 880.183  Positive charged surface: 445.584  Negative charged surface: 434.599  Volume: 523.75
  Hydrophobic surface: 774.962  Hydrophilic surface: 105.221
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.