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ENAMINE-ZINC03344651

 MMsINC code: MMs01385388
Type: Neutral
Formula: C16H15F2N4OS3+
SMILES:   s1c2[n+](nc1SCC(=O)Nc1ccc(SC(F)F)cc1)c(cc(n2)C)C
InChI:   InChI=1/C16H14F2N4OS3/c1-9-7-10(2)22-15(19-9)26-16(21-22)24-8-13(23)20-11-3-5-12(6-4-11)25-14(17)18/h3-7,14H,8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.03411  SlogP: 4.35904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122577  Sterimol/B1: 2.5727  Sterimol/B2: 2.71354  Sterimol/B3: 3.67913
  Sterimol/B4: 6.46666  Sterimol/L: 21.399 
 
 Surface and Volume Properties
  Accessible surface: 649.116  Positive charged surface: 324.93  Negative charged surface: 324.186  Volume: 341.625
  Hydrophobic surface: 404.223  Hydrophilic surface: 244.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.