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IBS-ZINC00134131

 MMsINC code: MMs01730496
Type: Neutral
Formula: C13H10ClF3N2OS
SMILES:   ClCC(=O)Nc1sc(cn1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H10ClF3N2OS/c14-6-11(20)19-12-18-7-10(21-12)5-8-2-1-3-9(4-8)13(15,16)17/h1-4,7H,5-6H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.749 g/mol  logS: -4.83602  SlogP: 4.24147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106264  Sterimol/B1: 2.27208  Sterimol/B2: 2.7691  Sterimol/B3: 5.44604
  Sterimol/B4: 5.89692  Sterimol/L: 15.9801 
 
 Surface and Volume Properties
  Accessible surface: 525  Positive charged surface: 226.88  Negative charged surface: 298.121  Volume: 262.25
  Hydrophobic surface: 280.814  Hydrophilic surface: 244.186
 
 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.