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ENAMINE-ZINC03194371

 MMsINC code: MMs01302408
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S(=O)(=O)(\N=C(/C=C\1/N(c2c(cccc2)C/1(C)C)C)\c1ccccc1)c1cccc
c1
InChI:   InChI=1/C25H24N2O2S/c1-25(2)21-16-10-11-17-23(21)27(3)24(25)18-22(19-12-6-4-7-13-19)26-30(28,29)20-14-8-5-9-15-20/h4-18H,1-3H3/b24-18+,26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.71204  SlogP: 5.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134296  Sterimol/B1: 2.50608  Sterimol/B2: 4.89196  Sterimol/B3: 6.23327
  Sterimol/B4: 7.29397  Sterimol/L: 15.8858 
 
 Surface and Volume Properties
  Accessible surface: 639.901  Positive charged surface: 383.596  Negative charged surface: 256.305  Volume: 401.75
  Hydrophobic surface: 585.389  Hydrophilic surface: 54.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.