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ENAMINE-ZINC03352009

 MMsINC code: MMs01390210
Type: Neutral
Formula: C18H10ClFN2OS
SMILES:   Clc1cc(F)ccc1Oc1nc(nc2c1cccc2)-c1sccc1
InChI:   InChI=1/C18H10ClFN2OS/c19-13-10-11(20)7-8-15(13)23-18-12-4-1-2-5-14(12)21-17(22-18)16-6-3-9-24-16/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.808 g/mol  logS: -7.56587  SlogP: 5.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866776  Sterimol/B1: 2.72686  Sterimol/B2: 3.64644  Sterimol/B3: 4.70055
  Sterimol/B4: 9.05886  Sterimol/L: 14.2529 
 
 Surface and Volume Properties
  Accessible surface: 552.558  Positive charged surface: 228.225  Negative charged surface: 320.445  Volume: 303.625
  Hydrophobic surface: 524.843  Hydrophilic surface: 27.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.