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ENAMINE-ZINC03481329

 MMsINC code: MMs01466207
Type: Neutral
Formula: C20H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2ccc(cc2)C)=O)cc1
InChI:   InChI=1/C20H21ClN2O5S/c1-14-4-8-16(9-5-14)22-19(24)13-28-20(25)18-3-2-12-23(18)29(26,27)17-10-6-15(21)7-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.916 g/mol  logS: -5.46363  SlogP: 2.98342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544638  Sterimol/B1: 3.07106  Sterimol/B2: 4.89594  Sterimol/B3: 4.90342
  Sterimol/B4: 6.06528  Sterimol/L: 20.7047 
 
 Surface and Volume Properties
  Accessible surface: 708.816  Positive charged surface: 385.586  Negative charged surface: 323.231  Volume: 378.5
  Hydrophobic surface: 591.145  Hydrophilic surface: 117.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.