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PUBCHEM-ZINC00533911

 MMsINC code: MMs02700342
Type: Neutral
Formula: C13H11ClF2N2OS2
SMILES:   ClCC(=O)Nc1sc(cn1)Cc1ccc(SC(F)F)cc1
InChI:   InChI=1/C13H11ClF2N2OS2/c14-6-11(19)18-13-17-7-10(21-13)5-8-1-3-9(4-2-8)20-12(15)16/h1-4,7,12H,5-6H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.825 g/mol  logS: -4.88474  SlogP: 4.64577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924802  Sterimol/B1: 3.03589  Sterimol/B2: 3.15263  Sterimol/B3: 5.0542
  Sterimol/B4: 6.01131  Sterimol/L: 16.8949 
 
 Surface and Volume Properties
  Accessible surface: 540.277  Positive charged surface: 254.527  Negative charged surface: 285.75  Volume: 278.875
  Hydrophobic surface: 290.81  Hydrophilic surface: 249.467
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.