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IFLAB-ZINC04139394

 MMsINC code: MMs02021677
Type: Neutral
Formula: C21H29N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C21H29N3OS/c1-4-23-10-12-24(13-11-23)20(19-9-6-14-26-19)17(3)22-21(25)18-8-5-7-16(2)15-18/h5-9,14-15,17,20H,4,10-13H2,1-3H3,(H,22,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -4.17854  SlogP: 3.64912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472628  Sterimol/B1: 2.57847  Sterimol/B2: 2.60508  Sterimol/B3: 4.54512
  Sterimol/B4: 8.81577  Sterimol/L: 18.7805 
 
 Surface and Volume Properties
  Accessible surface: 650.258  Positive charged surface: 425.233  Negative charged surface: 225.025  Volume: 378
  Hydrophobic surface: 577.408  Hydrophilic surface: 72.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021678
IFLAB-ZINC04139394