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PUBCHEM-ZINC05464378

 MMsINC code: MMs03277185
Type: Neutral
Formula: C17H14ClFN2O2S
SMILES:   Clc1c2c(sc1C(=O)N\N=C(/CC)\c1oc(cc1)C)cc(F)cc2
InChI:   InChI=1/C17H14ClFN2O2S/c1-3-12(13-7-4-9(2)23-13)20-21-17(22)16-15(18)11-6-5-10(19)8-14(11)24-16/h4-8H,3H2,1-2H3,(H,21,22)/b20-12-

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Potential Energy
Epot(MMFF94)=74.7435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.828 g/mol  logS: -6.79366  SlogP: 5.13932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276882  Sterimol/B1: 2.36148  Sterimol/B2: 3.51421  Sterimol/B3: 3.78563
  Sterimol/B4: 7.96284  Sterimol/L: 16.2917 
 
 Surface and Volume Properties
  Accessible surface: 576.064  Positive charged surface: 268.979  Negative charged surface: 301.9  Volume: 313.75
  Hydrophobic surface: 498.337  Hydrophilic surface: 77.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.