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IFLAB-ZINC04139388

 MMsINC code: MMs02021667
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H27N3OS/c1-3-22-11-13-23(14-12-22)19(18-10-7-15-25-18)16(2)21-20(24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,21,24)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -3.70462  SlogP: 3.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586456  Sterimol/B1: 2.53456  Sterimol/B2: 4.2817  Sterimol/B3: 4.85157
  Sterimol/B4: 6.50283  Sterimol/L: 18.7707 
 
 Surface and Volume Properties
  Accessible surface: 617.485  Positive charged surface: 400.049  Negative charged surface: 217.437  Volume: 361.875
  Hydrophobic surface: 548.693  Hydrophilic surface: 68.792
 
 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


MMs02021668
IFLAB-ZINC04139388