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KEYORGANICS-ZINC00039193

 MMsINC code: MMs02092223
Type: Neutral
Formula: C15H10ClFN2S
SMILES:   Clc1ccc(cc1)-c1sc(nc1)Nc1ccccc1F
InChI:   InChI=1/C15H10ClFN2S/c16-11-7-5-10(6-8-11)14-9-18-15(20-14)19-13-4-2-1-3-12(13)17/h1-9H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.776 g/mol  logS: -5.90102  SlogP: 5.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018397  Sterimol/B1: 2.097  Sterimol/B2: 2.5049  Sterimol/B3: 2.5499
  Sterimol/B4: 5.56087  Sterimol/L: 17.6335 
 
 Surface and Volume Properties
  Accessible surface: 503.961  Positive charged surface: 224.758  Negative charged surface: 279.203  Volume: 262.5
  Hydrophobic surface: 473.529  Hydrophilic surface: 30.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.