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CHEMBRIDGE-ZINC00035615

 MMsINC code: MMs00583945
Type: Neutral
Formula: C14H8ClFN2OS
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C14H8ClFN2OS/c15-9-4-5-11-12(7-9)20-14(17-11)18-13(19)8-2-1-3-10(16)6-8/h1-7H,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.748 g/mol  logS: -5.67099  SlogP: 4.3411  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47869e-07  Sterimol/B1: 2.17976  Sterimol/B2: 2.19024  Sterimol/B3: 2.83579
  Sterimol/B4: 5.12928  Sterimol/L: 17.2888 
 
 Surface and Volume Properties
  Accessible surface: 494.459  Positive charged surface: 200.41  Negative charged surface: 294.049  Volume: 253.25
  Hydrophobic surface: 420.137  Hydrophilic surface: 74.322
 
 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.