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PUBCHEM-ZINC05925593

 MMsINC code: MMs03446299
Type: Neutral
Formula: C15H11ClFN3O2S2
SMILES:   Clc1ccc(cc1)Cc1sc(nn1)NS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C15H11ClFN3O2S2/c16-11-3-1-10(2-4-11)9-14-18-19-15(23-14)20-24(21,22)13-7-5-12(17)6-8-13/h1-8H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.855 g/mol  logS: -5.64895  SlogP: 3.72217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751798  Sterimol/B1: 2.98978  Sterimol/B2: 4.22627  Sterimol/B3: 4.9234
  Sterimol/B4: 5.16238  Sterimol/L: 17.3099 
 
 Surface and Volume Properties
  Accessible surface: 574.395  Positive charged surface: 234.255  Negative charged surface: 340.139  Volume: 303.75
  Hydrophobic surface: 461.308  Hydrophilic surface: 113.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.