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ENAMINE-ZINC03332607

 MMsINC code: MMs01377703
Type: Neutral
Formula: C16H14ClF3N2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C16H14ClF3N2O4S/c17-13-9-12(27(23,24)22-5-7-25-8-6-22)2-3-14(13)26-15-4-1-11(10-21-15)16(18,19)20/h1-4,9-10H,5-8H2

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Potential Energy
Epot(MMFF94)=77.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.811 g/mol  logS: -4.21659  SlogP: 3.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934419  Sterimol/B1: 2.24137  Sterimol/B2: 2.55294  Sterimol/B3: 5.81758
  Sterimol/B4: 6.92792  Sterimol/L: 15.8164 
 
 Surface and Volume Properties
  Accessible surface: 602.18  Positive charged surface: 303.983  Negative charged surface: 298.196  Volume: 325.5
  Hydrophobic surface: 427.31  Hydrophilic surface: 174.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.