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ENAMINE-ZINC02655689

 MMsINC code: MMs01278703
Type: Neutral
Formula: C12H15Cl2NO4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NC(CCC)C)cc1C(O)=O
InChI:   InChI=1/C12H15Cl2NO4S/c1-3-4-7(2)15-20(18,19)11-5-8(12(16)17)9(13)6-10(11)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=12.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.227 g/mol  logS: -4.03225  SlogP: 3.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120761  Sterimol/B1: 4.02192  Sterimol/B2: 4.24908  Sterimol/B3: 4.70374
  Sterimol/B4: 5.87871  Sterimol/L: 14.7329 
 
 Surface and Volume Properties
  Accessible surface: 510.994  Positive charged surface: 249.962  Negative charged surface: 261.032  Volume: 274.75
  Hydrophobic surface: 320.563  Hydrophilic surface: 190.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01278704
ENAMINE-ZINC02655689