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ENAMINE-ZINC05601928

 MMsINC code: MMs01626234
Type: Neutral
Formula: C13H9ClF3N3O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(N)cc2)cc1C(F)(F)F
InChI:   InChI=1/C13H9ClF3N3O4S/c14-10-3-2-8(6-9(10)13(15,16)17)25(23,24)19-7-1-4-11(18)12(5-7)20(21)22/h1-6,19H,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.745 g/mol  logS: -5.34867  SlogP: 3.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261607  Sterimol/B1: 2.71996  Sterimol/B2: 4.46745  Sterimol/B3: 5.8662
  Sterimol/B4: 6.24434  Sterimol/L: 12.3342 
 
 Surface and Volume Properties
  Accessible surface: 524.872  Positive charged surface: 174.613  Negative charged surface: 350.259  Volume: 280.125
  Hydrophobic surface: 227.777  Hydrophilic surface: 297.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.