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IFLAB-ZINC04247128

 MMsINC code: MMs02028558
Type: Neutral
Formula: C14H13FN2O4S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C14H13FN2O4S/c1-21-14(18)16-11-5-7-13(8-6-11)22(19,20)17-12-4-2-3-10(15)9-12/h2-9,17H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -3.62061  SlogP: 2.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1001  Sterimol/B1: 3.68962  Sterimol/B2: 3.9987  Sterimol/B3: 4.0242
  Sterimol/B4: 6.02524  Sterimol/L: 15.3147 
 
 Surface and Volume Properties
  Accessible surface: 529.552  Positive charged surface: 298.637  Negative charged surface: 230.915  Volume: 267.625
  Hydrophobic surface: 383.744  Hydrophilic surface: 145.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.