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PHARMEK-ZINC01263581

 MMsINC code: MMs02619612
Type: Neutral
Formula: C14H11Cl3N2O4S
SMILES:   Clc1cc(OCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc(Cl)c1
InChI:   InChI=1/C14H11Cl3N2O4S/c15-9-1-3-13(4-2-9)24(21,22)19-18-14(20)8-23-12-6-10(16)5-11(17)7-12/h1-7,19H,8H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=91.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.677 g/mol  logS: -5.83758  SlogP: 3.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304182  Sterimol/B1: 2.45743  Sterimol/B2: 4.34406  Sterimol/B3: 4.42435
  Sterimol/B4: 5.91635  Sterimol/L: 17.8831 
 
 Surface and Volume Properties
  Accessible surface: 618.859  Positive charged surface: 210.139  Negative charged surface: 408.72  Volume: 313.375
  Hydrophobic surface: 477.317  Hydrophilic surface: 141.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.