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ENAMINE-ZINC02632289

 MMsINC code: MMs01263110
Type: Neutral
Formula: C17H19ClN2O5S3
SMILES:   Clc1ccc(S(=O)(=O)CCC(=O)N2CCN(S(=O)(=O)c3sccc3)CC2)cc1
InChI:   InChI=1/C17H19ClN2O5S3/c18-14-3-5-15(6-4-14)27(22,23)13-7-16(21)19-8-10-20(11-9-19)28(24,25)17-2-1-12-26-17/h1-6,12H,7-11,13H2

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Potential Energy
Epot(MMFF94)=66.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.999 g/mol  logS: -4.03011  SlogP: 2.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575776  Sterimol/B1: 2.35008  Sterimol/B2: 3.84512  Sterimol/B3: 4.07932
  Sterimol/B4: 6.79844  Sterimol/L: 20.8986 
 
 Surface and Volume Properties
  Accessible surface: 679.129  Positive charged surface: 318.63  Negative charged surface: 360.499  Volume: 374.625
  Hydrophobic surface: 536.57  Hydrophilic surface: 142.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.