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ENAMINE-ZINC07007837

 MMsINC code: MMs01720417
Type: Neutral
Formula: C18H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OCC(=O)NC2CCCCC2C)=O)C)cc1
InChI:   InChI=1/C18H25ClN2O5S/c1-13-5-3-4-6-16(13)20-17(22)12-26-18(23)11-21(2)27(24,25)15-9-7-14(19)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,22)/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=53.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.926 g/mol  logS: -4.28638  SlogP: 2.1986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798924  Sterimol/B1: 2.74459  Sterimol/B2: 4.93292  Sterimol/B3: 5.48021
  Sterimol/B4: 6.9135  Sterimol/L: 16.6622 
 
 Surface and Volume Properties
  Accessible surface: 661.62  Positive charged surface: 407.136  Negative charged surface: 254.484  Volume: 372
  Hydrophobic surface: 523.724  Hydrophilic surface: 137.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.