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AURORAFEINCHEMIE-ZINC01123392

 MMsINC code: MMs00448024
Type: Neutral
Formula: C15H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCOCC2)cc1
InChI:   InChI=1/C15H19ClN2O4S/c16-12-3-5-13(6-4-12)23(20,21)18-7-1-2-14(18)15(19)17-8-10-22-11-9-17/h3-6,14H,1-2,7-11H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.846 g/mol  logS: -2.94317  SlogP: 1.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15727  Sterimol/B1: 3.10647  Sterimol/B2: 4.15991  Sterimol/B3: 4.18592
  Sterimol/B4: 7.192  Sterimol/L: 14.8769 
 
 Surface and Volume Properties
  Accessible surface: 552.08  Positive charged surface: 337.595  Negative charged surface: 214.485  Volume: 307.75
  Hydrophobic surface: 474.344  Hydrophilic surface: 77.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.