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ENAMINE-ZINC04986853

 MMsINC code: MMs01572579
Type: Neutral
Formula: C18H15F2N3O2S
SMILES:   S(CC(=O)NCCc1ccc(F)cc1)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C18H15F2N3O2S/c19-13-7-5-12(6-8-13)9-10-21-16(24)11-26-18-23-22-17(25-18)14-3-1-2-4-15(14)20/h1-8H,9-11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.399 g/mol  logS: -7.56695  SlogP: 3.46577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182643  Sterimol/B1: 2.44648  Sterimol/B2: 3.61895  Sterimol/B3: 3.61927
  Sterimol/B4: 5.18669  Sterimol/L: 23.1562 
 
 Surface and Volume Properties
  Accessible surface: 642.43  Positive charged surface: 330.269  Negative charged surface: 312.161  Volume: 326
  Hydrophobic surface: 492.208  Hydrophilic surface: 150.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.