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CHEMDIV-ZINC04907859

 MMsINC code: MMs00963527
Type: Neutral
Formula: C24H24N2OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NC(C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H24N2OS/c1-18(20-10-6-3-7-11-20)25-24(27)21-12-13-23-22(16-21)26(14-15-28-23)17-19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -6.49167  SlogP: 5.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489378  Sterimol/B1: 2.12831  Sterimol/B2: 2.59588  Sterimol/B3: 5.46914
  Sterimol/B4: 7.76119  Sterimol/L: 19.7419 
 
 Surface and Volume Properties
  Accessible surface: 675.468  Positive charged surface: 385.048  Negative charged surface: 290.42  Volume: 384.625
  Hydrophobic surface: 577.778  Hydrophilic surface: 97.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.