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PUBCHEM-ZINC03689942

 MMsINC code: MMs03043334
Type: Neutral
Formula: C16H14FN3S
SMILES:   s1cccc1Cc1nn(c2NCCc12)-c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3S/c17-11-3-5-12(6-4-11)20-16-14(7-8-18-16)15(19-20)10-13-2-1-9-21-13/h1-6,9,18H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -3.88788  SlogP: 3.63164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136703  Sterimol/B1: 2.46923  Sterimol/B2: 2.77603  Sterimol/B3: 4.81267
  Sterimol/B4: 8.13845  Sterimol/L: 14.6391 
 
 Surface and Volume Properties
  Accessible surface: 521.172  Positive charged surface: 292.629  Negative charged surface: 228.543  Volume: 275.5
  Hydrophobic surface: 467.083  Hydrophilic surface: 54.089
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.