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KEYORGANICS-ZINC01393186

 MMsINC code: MMs02101203
Type: Neutral
Formula: C11H10Cl3NO4S
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C11H10Cl3NO4S/c12-6-4-8(14)10(5-7(6)13)20(18,19)15-3-1-2-9(15)11(16)17/h4-5,9H,1-3H2,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.629 g/mol  logS: -4.04953  SlogP: 2.8845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200146  Sterimol/B1: 3.35789  Sterimol/B2: 3.74346  Sterimol/B3: 4.68878
  Sterimol/B4: 4.74329  Sterimol/L: 13.2836 
 
 Surface and Volume Properties
  Accessible surface: 480.837  Positive charged surface: 191.519  Negative charged surface: 289.318  Volume: 262.75
  Hydrophobic surface: 357.846  Hydrophilic surface: 122.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02101204
KEYORGANICS-ZINC01393186