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ENAMINE-ZINC03411449

 MMsINC code: MMs01426076
Type: Ionized
Formula: C18H15FN3O2S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.401 g/mol  logS: -5.25095  SlogP: 2.4637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532858  Sterimol/B1: 2.43953  Sterimol/B2: 4.20996  Sterimol/B3: 4.45763
  Sterimol/B4: 7.86922  Sterimol/L: 16.0403 
 
 Surface and Volume Properties
  Accessible surface: 571.418  Positive charged surface: 338.199  Negative charged surface: 233.218  Volume: 313.5
  Hydrophobic surface: 407.302  Hydrophilic surface: 164.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01426075
ENAMINE-ZINC03411449