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CHEMDIV-ZINC02928674

 MMsINC code: MMs00893160
Type: Neutral
Formula: C26H23ClN4O4S
SMILES:   Clc1ccc(NC(=O)C(NS(=O)(=O)c2cc3CCC(=O)Nc3cc2)Cc2[nH]c3c(c2)c
ccc3)cc1
InChI:   InChI=1/C26H23ClN4O4S/c27-18-6-8-19(9-7-18)29-26(33)24(15-20-13-16-3-1-2-4-22(16)28-20)31-36(34,35)21-10-11-23-17(14-21)5-12-25(32)30-23/h1-4,6-11,13-14,24,28,31H,5,12,15H2,(H,29,33)(H,30,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.013 g/mol  logS: -6.49365  SlogP: 4.23424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133829  Sterimol/B1: 2.38333  Sterimol/B2: 4.06821  Sterimol/B3: 7.28609
  Sterimol/B4: 7.6047  Sterimol/L: 18.8225 
 
 Surface and Volume Properties
  Accessible surface: 715.057  Positive charged surface: 363.933  Negative charged surface: 348.053  Volume: 453.5
  Hydrophobic surface: 535.912  Hydrophilic surface: 179.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.