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ENAMINE-ZINC03411449

 MMsINC code: MMs01426075
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   s1c2c(ncnc2N2CCC(CC2)C(O)=O)cc1-c1ccc(F)cc1
InChI:   InChI=1/C18H16FN3O2S/c19-13-3-1-11(2-4-13)15-9-14-16(25-15)17(21-10-20-14)22-7-5-12(6-8-22)18(23)24/h1-4,9-10,12H,5-8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -4.9905  SlogP: 3.7984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229066  Sterimol/B1: 2.9408  Sterimol/B2: 3.26038  Sterimol/B3: 3.38375
  Sterimol/B4: 8.09985  Sterimol/L: 16.769 
 
 Surface and Volume Properties
  Accessible surface: 569.086  Positive charged surface: 345.579  Negative charged surface: 223.507  Volume: 312.375
  Hydrophobic surface: 400.492  Hydrophilic surface: 168.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01426076
ENAMINE-ZINC03411449