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ENAMINE-ZINC06587011

 MMsINC code: MMs01678801
Type: Neutral
Formula: C13H9ClFN3O2S
SMILES:   Clc1cc(F)c(S(=O)(=O)Nc2cc3c([nH]nc3)cc2)cc1
InChI:   InChI=1/C13H9ClFN3O2S/c14-9-1-4-13(11(15)6-9)21(19,20)18-10-2-3-12-8(5-10)7-16-17-12/h1-7,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=43.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.751 g/mol  logS: -4.35871  SlogP: 3.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179069  Sterimol/B1: 2.91948  Sterimol/B2: 3.42131  Sterimol/B3: 5.0423
  Sterimol/B4: 7.01725  Sterimol/L: 12.8214 
 
 Surface and Volume Properties
  Accessible surface: 482.443  Positive charged surface: 227.13  Negative charged surface: 250.886  Volume: 252.625
  Hydrophobic surface: 338.836  Hydrophilic surface: 143.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.