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PEAKDALE-ZINC01506037

 MMsINC code: MMs02613944
Type: Neutral
Formula: C24H27N5O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCC2)-c2cccnc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C24H27N5O3S/c1-32-19-8-5-9-20(15-19)33(30,31)29-14-10-22-21(17-29)24(28-12-3-2-4-13-28)27-23(26-22)18-7-6-11-25-16-18/h5-9,11,15-16H,2-4,10,12-14,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.578 g/mol  logS: -4.77671  SlogP: 3.55087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566238  Sterimol/B1: 2.52863  Sterimol/B2: 4.79677  Sterimol/B3: 5.64825
  Sterimol/B4: 8.38489  Sterimol/L: 20.2449 
 
 Surface and Volume Properties
  Accessible surface: 732.463  Positive charged surface: 523.73  Negative charged surface: 203.607  Volume: 431.25
  Hydrophobic surface: 627.958  Hydrophilic surface: 104.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.