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ENAMINE-ZINC05131593

 MMsINC code: MMs01592840
Type: Neutral
Formula: C17H16FN3OS
SMILES:   S(Cc1ccccc1F)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16FN3OS/c1-21-16(12-7-9-14(22-2)10-8-12)19-20-17(21)23-11-13-5-3-4-6-15(13)18/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -6.29945  SlogP: 4.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304708  Sterimol/B1: 2.08638  Sterimol/B2: 3.12965  Sterimol/B3: 4.15988
  Sterimol/B4: 5.91883  Sterimol/L: 20.0798 
 
 Surface and Volume Properties
  Accessible surface: 573.254  Positive charged surface: 349.908  Negative charged surface: 223.346  Volume: 304
  Hydrophobic surface: 492.179  Hydrophilic surface: 81.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.