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ENAMINE-ZINC06552875

 MMsINC code: MMs01672694
Type: Neutral
Formula: C19H22ClN3O2S
SMILES:   Clc1ccc(cc1)C(Nc1ncc(S(=O)(=O)N2CCCC2)cc1)C1CC1
InChI:   InChI=1/C19H22ClN3O2S/c20-16-7-5-15(6-8-16)19(14-3-4-14)22-18-10-9-17(13-21-18)26(24,25)23-11-1-2-12-23/h5-10,13-14,19H,1-4,11-12H2,(H,21,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.923 g/mol  logS: -3.8313  SlogP: 4.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102872  Sterimol/B1: 2.43113  Sterimol/B2: 4.67463  Sterimol/B3: 5.60439
  Sterimol/B4: 6.73437  Sterimol/L: 17.2674 
 
 Surface and Volume Properties
  Accessible surface: 648.675  Positive charged surface: 368.963  Negative charged surface: 279.712  Volume: 359.75
  Hydrophobic surface: 529.929  Hydrophilic surface: 118.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.