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ASINEX-ZINC04574980

 MMsINC code: MMs00353087
Type: Neutral
Formula: C13H12FNO4S
SMILES:   S(CCC(O)=O)C1CC(=O)N(C1=O)c1ccc(F)cc1
InChI:   InChI=1/C13H12FNO4S/c14-8-1-3-9(4-2-8)15-11(16)7-10(13(15)19)20-6-5-12(17)18/h1-4,10H,5-7H2,(H,17,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.306 g/mol  logS: -3.06367  SlogP: 1.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059429  Sterimol/B1: 2.19541  Sterimol/B2: 3.25914  Sterimol/B3: 4.0029
  Sterimol/B4: 6.34348  Sterimol/L: 15.2341 
 
 Surface and Volume Properties
  Accessible surface: 503.912  Positive charged surface: 261.184  Negative charged surface: 242.728  Volume: 250.5
  Hydrophobic surface: 312.766  Hydrophilic surface: 191.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00353088
ASINEX-ZINC04574980