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FDA-ZINC00896849

 MMsINC code: MMs01725321
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2c(N(c3c1cccc3)CC(N(C)C)C)cc(cc2)C(=O)CC
InChI:   InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.47934  SlogP: 4.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124207  Sterimol/B1: 3.12588  Sterimol/B2: 4.7025  Sterimol/B3: 4.96099
  Sterimol/B4: 6.2679  Sterimol/L: 15.416 
 
 Surface and Volume Properties
  Accessible surface: 576.154  Positive charged surface: 384.057  Negative charged surface: 192.097  Volume: 342.375
  Hydrophobic surface: 465.847  Hydrophilic surface: 110.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725322
FDA-ZINC00896849