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ENAMINE-ZINC05156227

 MMsINC code: MMs01593142
Type: Tautomer
Formula: C18H19F2NO4S
SMILES:   S\1\C(=C\c2cc(OC)c(OC(F)F)cc2)\C(=O)N/C/1=C/C(=O)C(C)(C)C
InChI:   InChI=1/C18H19F2NO4S/c1-18(2,3)14(22)9-15-21-16(23)13(26-15)8-10-5-6-11(25-17(19)20)12(7-10)24-4/h5-9,17H,1-4H3,(H,21,23)/b13-8-,15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.415 g/mol  logS: -4.40337  SlogP: 4.377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427714  Sterimol/B1: 3.2367  Sterimol/B2: 3.89885  Sterimol/B3: 3.92059
  Sterimol/B4: 8.36444  Sterimol/L: 17.216 
 
 Surface and Volume Properties
  Accessible surface: 618.753  Positive charged surface: 375.042  Negative charged surface: 243.711  Volume: 332.875
  Hydrophobic surface: 356.893  Hydrophilic surface: 261.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01593141
ENAMINE-ZINC05156227