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IFLAB-ZINC05268438

 MMsINC code: MMs02089098
Type: Neutral
Formula: C15H14FNO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C15H14FNO3S/c1-2-20-15(19)12-7-8-21-14(12)17-13(18)9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.345 g/mol  logS: -4.38527  SlogP: 3.24507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433567  Sterimol/B1: 2.42739  Sterimol/B2: 3.61544  Sterimol/B3: 3.62308
  Sterimol/B4: 6.9497  Sterimol/L: 17.7049 
 
 Surface and Volume Properties
  Accessible surface: 543.273  Positive charged surface: 305.513  Negative charged surface: 237.76  Volume: 274.625
  Hydrophobic surface: 461.167  Hydrophilic surface: 82.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.