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IFLAB-ZINC04139568

 MMsINC code: MMs02021864
Type: Neutral
Formula: C19H27N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)Cc1ccccc1)C(NS(=O)(=O)C)C
InChI:   InChI=1/C19H27N3O2S2/c1-16(20-26(2,23)24)19(18-9-6-14-25-18)22-12-10-21(11-13-22)15-17-7-4-3-5-8-17/h3-9,14,16,19-20H,10-13,15H2,1-2H3/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.576 g/mol  logS: -3.0133  SlogP: 2.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103081  Sterimol/B1: 2.07868  Sterimol/B2: 5.63011  Sterimol/B3: 5.76136
  Sterimol/B4: 6.27979  Sterimol/L: 16.0088 
 
 Surface and Volume Properties
  Accessible surface: 635.693  Positive charged surface: 376.019  Negative charged surface: 259.674  Volume: 371.875
  Hydrophobic surface: 536.819  Hydrophilic surface: 98.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02021865
IFLAB-ZINC04139568