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ASINEX-ZINC04487234

 MMsINC code: MMs00340847
Type: Neutral
Formula: C13H14FNO3S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc(OCC)c(F)cc1
InChI:   InChI=1/C13H14FNO3S2/c1-2-18-13-8-11(5-6-12(13)14)20(16,17)15-9-10-4-3-7-19-10/h3-8,15H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.389 g/mol  logS: -3.47  SlogP: 3.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105213  Sterimol/B1: 2.35131  Sterimol/B2: 3.64068  Sterimol/B3: 4.7587
  Sterimol/B4: 7.28061  Sterimol/L: 15.8663 
 
 Surface and Volume Properties
  Accessible surface: 532.263  Positive charged surface: 265.122  Negative charged surface: 267.141  Volume: 267
  Hydrophobic surface: 415.892  Hydrophilic surface: 116.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.