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PUBCHEM-ZINC03419455

 MMsINC code: MMs03013575
Type: Neutral
Formula: C32H32N4O3S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCC(c1ccc(N(C)C)cc1)c1
c2c([nH]c1)cccc2
InChI:   InChI=1/C32H32N4O3S/c1-35(2)25-17-13-23(14-18-25)29(30-22-33-31-12-8-7-11-28(30)31)21-34-32(37)24-15-19-27(20-16-24)40(38,39)36(3)26-9-5-4-6-10-26/h4-20,22,29,33H,21H2,1-3H3,(H,34,37)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.699 g/mol  logS: -6.95757  SlogP: 5.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667862  Sterimol/B1: 3.34729  Sterimol/B2: 3.52013  Sterimol/B3: 5.7616
  Sterimol/B4: 8.94374  Sterimol/L: 23.4659 
 
 Surface and Volume Properties
  Accessible surface: 884.762  Positive charged surface: 553.905  Negative charged surface: 328.356  Volume: 532.875
  Hydrophobic surface: 758.056  Hydrophilic surface: 126.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.