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IFLAB-ZINC04139573

 MMsINC code: MMs02021872
Type: Neutral
Formula: C20H29N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)Cc1ccccc1)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.603 g/mol  logS: -3.34051  SlogP: 3.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102433  Sterimol/B1: 2.09468  Sterimol/B2: 3.02949  Sterimol/B3: 4.98571
  Sterimol/B4: 11.0728  Sterimol/L: 15.9645 
 
 Surface and Volume Properties
  Accessible surface: 667.258  Positive charged surface: 403.493  Negative charged surface: 263.766  Volume: 390.125
  Hydrophobic surface: 554.077  Hydrophilic surface: 113.181
 
 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


MMs02021873
IFLAB-ZINC04139573