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CHEMDIV-ZINC04911839

 MMsINC code: MMs00965098
Type: Tautomer
Formula: C21H24N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)N1CC(CC(C1)C)C)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C21H24N4OS/c1-14-9-15(2)12-25(11-14)20(26)17-5-3-16(4-6-17)13-27-21-23-18-7-8-22-10-19(18)24-21/h3-8,10,14-15,22H,9,11-13H2,1-2H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.13531  SlogP: 4.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256273  Sterimol/B1: 3.22795  Sterimol/B2: 3.46865  Sterimol/B3: 3.96621
  Sterimol/B4: 5.69021  Sterimol/L: 21.8987 
 
 Surface and Volume Properties
  Accessible surface: 668.521  Positive charged surface: 412.323  Negative charged surface: 256.198  Volume: 369.125
  Hydrophobic surface: 500.837  Hydrophilic surface: 167.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00965097
CHEMDIV-ZINC04911839