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CHEMBRIDGE-ZINC02901783

 MMsINC code: MMs00739252
Type: Neutral
Formula: C18H12ClFN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3c(CCCC3)c1C#N)cc(F)cc2
InChI:   InChI=1/C18H12ClFN2OS2/c19-15-11-6-5-9(20)7-14(11)24-16(15)17(23)22-18-12(8-21)10-3-1-2-4-13(10)25-18/h5-7H,1-4H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.89 g/mol  logS: -7.44224  SlogP: 5.75802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088171  Sterimol/B1: 2.94227  Sterimol/B2: 2.96195  Sterimol/B3: 4.24619
  Sterimol/B4: 6.1994  Sterimol/L: 18.2903 
 
 Surface and Volume Properties
  Accessible surface: 586.422  Positive charged surface: 281.158  Negative charged surface: 299.728  Volume: 323.875
  Hydrophobic surface: 492.911  Hydrophilic surface: 93.511
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.