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ENAMINE-ZINC03247517

 MMsINC code: MMs01328724
Type: Neutral
Formula: C23H20Cl2N2O3S
SMILES:   Clc1ccc(cc1)CNC(=O)C1N(S(=O)(=O)c2ccc(Cl)cc2)Cc2c(C1)cccc2
InChI:   InChI=1/C23H20Cl2N2O3S/c24-19-7-5-16(6-8-19)14-26-23(28)22-13-17-3-1-2-4-18(17)15-27(22)31(29,30)21-11-9-20(25)10-12-21/h1-12,22H,13-15H2,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.396 g/mol  logS: -6.65926  SlogP: 4.95817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130404  Sterimol/B1: 2.097  Sterimol/B2: 2.8597  Sterimol/B3: 6.06999
  Sterimol/B4: 10.3367  Sterimol/L: 17.7475 
 
 Surface and Volume Properties
  Accessible surface: 700.207  Positive charged surface: 326.908  Negative charged surface: 373.299  Volume: 409.25
  Hydrophobic surface: 625.276  Hydrophilic surface: 74.931
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.