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CHEMDIV-ZINC03020764

 MMsINC code: MMs00902797
Type: Neutral
Formula: C21H24ClFN2O3S
SMILES:   Clc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CC(CC(C2)C)C)ccc1F
InChI:   InChI=1/C21H24ClFN2O3S/c1-14-9-15(2)13-25(12-14)29(27,28)17-7-8-20(23)18(10-17)21(26)24-11-16-5-3-4-6-19(16)22/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,26)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.951 g/mol  logS: -5.39943  SlogP: 4.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146122  Sterimol/B1: 2.56177  Sterimol/B2: 5.6562  Sterimol/B3: 5.97656
  Sterimol/B4: 5.99068  Sterimol/L: 14.7235 
 
 Surface and Volume Properties
  Accessible surface: 647.828  Positive charged surface: 357.627  Negative charged surface: 290.201  Volume: 389.375
  Hydrophobic surface: 521.855  Hydrophilic surface: 125.973
 
 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: no related molecules available.