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CHEMDIV-ZINC05711660

 MMsINC code: MMs00997227
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NCc1ccccc1C
InChI:   InChI=1/C25H24N2O2S/c1-18-7-5-6-10-22(18)15-26-24(29)20-11-13-21(14-12-20)25-27(23(28)17-30-25)16-19-8-3-2-4-9-19/h2-14,25H,15-17H2,1H3,(H,26,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.60232  SlogP: 5.32752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120027  Sterimol/B1: 4.0198  Sterimol/B2: 4.28377  Sterimol/B3: 5.33516
  Sterimol/B4: 6.66014  Sterimol/L: 17.6713 
 
 Surface and Volume Properties
  Accessible surface: 700.07  Positive charged surface: 392.236  Negative charged surface: 307.834  Volume: 406.25
  Hydrophobic surface: 582.925  Hydrophilic surface: 117.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.