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PEAKDALE-ZINC01506030

 MMsINC code: MMs02613943
Type: Neutral
Formula: C24H24N6O2S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCC2)-c2cccnc2)CC1)c1cc(ccc1)C#N
InChI:   InChI=1/C24H24N6O2S/c25-15-18-6-4-8-20(14-18)33(31,32)30-13-9-22-21(17-30)24(29-11-2-1-3-12-29)28-23(27-22)19-7-5-10-26-16-19/h4-8,10,14,16H,1-3,9,11-13,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.562 g/mol  logS: -5.07726  SlogP: 3.41395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586058  Sterimol/B1: 2.95958  Sterimol/B2: 3.46464  Sterimol/B3: 4.80869
  Sterimol/B4: 8.99672  Sterimol/L: 19.0072 
 
 Surface and Volume Properties
  Accessible surface: 729.889  Positive charged surface: 473.989  Negative charged surface: 250.114  Volume: 424.5
  Hydrophobic surface: 554.067  Hydrophilic surface: 175.822
 
 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.