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PUBCHEM-ZINC03705931

 MMsINC code: MMs03051555
Type: Neutral
Formula: C16H14FN3S
SMILES:   s1cccc1Cc1nn(c2NCCc12)-c1ccccc1F
InChI:   InChI=1/C16H14FN3S/c17-13-5-1-2-6-15(13)20-16-12(7-8-18-16)14(19-20)10-11-4-3-9-21-11/h1-6,9,18H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.822 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: 0.100289  Sterimol/B1: 3.09338  Sterimol/B2: 4.48911  Sterimol/B3: 4.67042
  Sterimol/B4: 6.09488  Sterimol/L: 14.3516 
 
 Surface and Volume Properties
  Accessible surface: 519.036  Positive charged surface: 296.07  Negative charged surface: 222.967  Volume: 275.125
  Hydrophobic surface: 468.312  Hydrophilic surface: 50.724
 
 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.