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ENAMINE-ZINC03522353

 MMsINC code: MMs01489780
Type: Neutral
Formula: C23H26ClNO7S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(OC(C(=O)c1ccc(OC)cc1OC)C)=O
InChI:   InChI=1/C23H26ClNO7S/c1-15(22(26)18-9-7-16(30-2)13-21(18)31-3)32-23(27)19-14-17(8-10-20(19)24)33(28,29)25-11-5-4-6-12-25/h7-10,13-15H,4-6,11-12H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.98 g/mol  logS: -5.69583  SlogP: 3.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547737  Sterimol/B1: 1.969  Sterimol/B2: 6.18738  Sterimol/B3: 6.34989
  Sterimol/B4: 6.72796  Sterimol/L: 21.3229 
 
 Surface and Volume Properties
  Accessible surface: 771.968  Positive charged surface: 499.221  Negative charged surface: 272.748  Volume: 433.375
  Hydrophobic surface: 635.83  Hydrophilic surface: 136.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.