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ENAMINE-ZINC03287118

 MMsINC code: MMs01351057
Type: Neutral
Formula: C25H27ClN2O3S2
SMILES:   Clc1ccc(cc1)CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(Cc1sccc1)C
InChI:   InChI=1/C25H27ClN2O3S2/c1-19(17-23-5-4-16-32-23)28(18-20-6-10-22(26)11-7-20)25(29)21-8-12-24(13-9-21)33(30,31)27-14-2-3-15-27/h4-13,16,19H,2-3,14-15,17-18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.087 g/mol  logS: -6.3564  SlogP: 5.72597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118975  Sterimol/B1: 2.52027  Sterimol/B2: 5.95483  Sterimol/B3: 5.99923
  Sterimol/B4: 7.73852  Sterimol/L: 16.6635 
 
 Surface and Volume Properties
  Accessible surface: 713.536  Positive charged surface: 392.064  Negative charged surface: 321.472  Volume: 454.5
  Hydrophobic surface: 621.606  Hydrophilic surface: 91.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.