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CHEMDIV-ZINC06720627

 MMsINC code: MMs00999927
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1c2nc(nc(N3CCCCC3C)c2c(C)c1C(=O)Nc1cc(ccc1OC)C)C
InChI:   InChI=1/C23H28N4O2S/c1-13-9-10-18(29-5)17(12-13)26-22(28)20-15(3)19-21(24-16(4)25-23(19)30-20)27-11-7-6-8-14(27)2/h9-10,12,14H,6-8,11H2,1-5H3,(H,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.67267  SlogP: 5.25626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600557  Sterimol/B1: 2.09018  Sterimol/B2: 3.555  Sterimol/B3: 5.23128
  Sterimol/B4: 9.77347  Sterimol/L: 16.9744 
 
 Surface and Volume Properties
  Accessible surface: 701.152  Positive charged surface: 477.17  Negative charged surface: 222.294  Volume: 407.625
  Hydrophobic surface: 615.815  Hydrophilic surface: 85.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.