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IFLAB-ZINC03007341

 MMsINC code: MMs02004343
Type: Neutral
Formula: C17H13ClFN3OS2
SMILES:   Clc1ccccc1-c1nc(sn1)SCC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C17H13ClFN3OS2/c18-14-4-2-1-3-13(14)16-21-17(25-22-16)24-10-15(23)20-9-11-5-7-12(19)8-6-11/h1-8H,9-10H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=70.7732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.894 g/mol  logS: -7.99989  SlogP: 4.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216357  Sterimol/B1: 3.04983  Sterimol/B2: 3.61923  Sterimol/B3: 3.61998
  Sterimol/B4: 6.17609  Sterimol/L: 21.2426 
 
 Surface and Volume Properties
  Accessible surface: 634.857  Positive charged surface: 325.139  Negative charged surface: 309.719  Volume: 333
  Hydrophobic surface: 509.914  Hydrophilic surface: 124.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.