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ENAMINE-ZINC06580366

 MMsINC code: MMs01676674
Type: Neutral
Formula: C16H9ClFN3OS
SMILES:   Clc1c2c(sc1C(=O)Nc1[nH]c3c(n1)cccc3)cc(F)cc2
InChI:   InChI=1/C16H9ClFN3OS/c17-13-9-6-5-8(18)7-12(9)23-14(13)15(22)21-16-19-10-3-1-2-4-11(10)20-16/h1-7H,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.785 g/mol  logS: -7.05893  SlogP: 4.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.0856e-08  Sterimol/B1: 2.17967  Sterimol/B2: 2.19033  Sterimol/B3: 3.89298
  Sterimol/B4: 4.8638  Sterimol/L: 18.1501 
 
 Surface and Volume Properties
  Accessible surface: 542.208  Positive charged surface: 232.386  Negative charged surface: 304.23  Volume: 281.5
  Hydrophobic surface: 447.853  Hydrophilic surface: 94.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.