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CHEMSTAR-ZINC04081470

 MMsINC code: MMs01100343
Type: Neutral
Formula: C26H23N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(Cc2ccccc2)/C/1=N\c1ccc(c
c1)C
InChI:   InChI=1/C26H23N3OS2/c1-3-28-21-11-7-8-12-22(21)31-25(28)23-24(30)29(17-19-9-5-4-6-10-19)26(32-23)27-20-15-13-18(2)14-16-20/h4-16H,3,17H2,1-2H3/b25-23-,27-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.622 g/mol  logS: -8.12222  SlogP: 6.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125142  Sterimol/B1: 2.30101  Sterimol/B2: 6.39075  Sterimol/B3: 6.74765
  Sterimol/B4: 7.27779  Sterimol/L: 17.8345 
 
 Surface and Volume Properties
  Accessible surface: 727.675  Positive charged surface: 409.181  Negative charged surface: 318.494  Volume: 433.625
  Hydrophobic surface: 619.42  Hydrophilic surface: 108.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.