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ENAMINE-ZINC03481290

 MMsINC code: MMs01466179
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2cccc(C)c2C)=O)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-14-5-3-6-18(15(14)2)23-20(25)13-29-21(26)19-7-4-12-24(19)30(27,28)17-10-8-16(22)9-11-17/h3,5-6,8-11,19H,4,7,12-13H2,1-2H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -5.6241  SlogP: 3.29184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354102  Sterimol/B1: 3.9475  Sterimol/B2: 4.27527  Sterimol/B3: 6.31363
  Sterimol/B4: 6.49042  Sterimol/L: 18.0256 
 
 Surface and Volume Properties
  Accessible surface: 696.513  Positive charged surface: 388.474  Negative charged surface: 308.039  Volume: 395
  Hydrophobic surface: 591.074  Hydrophilic surface: 105.439
 
 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.