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ENAMINE-ZINC04986925

 MMsINC code: MMs01572592
Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(CC(=O)Nc1cc(F)c(cc1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H13F2N3O2S/c1-10-6-7-11(8-14(10)19)20-15(23)9-25-17-22-21-16(24-17)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -7.72191  SlogP: 4.05402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00683941  Sterimol/B1: 2.53234  Sterimol/B2: 2.59958  Sterimol/B3: 3.10004
  Sterimol/B4: 4.61335  Sterimol/L: 21.4053 
 
 Surface and Volume Properties
  Accessible surface: 608.073  Positive charged surface: 309.383  Negative charged surface: 298.69  Volume: 307.75
  Hydrophobic surface: 460.674  Hydrophilic surface: 147.399
 
 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.