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ALFAAESAR-ZINC04806242

 MMsINC code: MMs00025045
Type: Ionized
Formula: C32H28N3O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(Nc2ccc(cc2)C(c2cc(C)c(N)cc2)c2ccc(Nc3cc
ccc3)cc2)cc1
InChI:   InChI=1/C32H29N3O3S/c1-22-21-25(11-20-31(22)33)32(23-7-12-27(13-8-23)34-26-5-3-2-4-6-26)24-9-14-28(15-10-24)35-29-16-18-30(19-17-29)39(36,37)38/h2-21,32,34-35H,33H2,1H3,(H,36,37,38)/p-1/t32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.66 g/mol  logS: -8.3873  SlogP: 7.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948772  Sterimol/B1: 2.17581  Sterimol/B2: 4.03505  Sterimol/B3: 7.17055
  Sterimol/B4: 11.832  Sterimol/L: 22.1057 
 
 Surface and Volume Properties
  Accessible surface: 882.917  Positive charged surface: 473.495  Negative charged surface: 409.421  Volume: 513.75
  Hydrophobic surface: 685.611  Hydrophilic surface: 197.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00025044
ALFAAESAR-ZINC04806242