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PUBCHEM-ZINC06657016

 MMsINC code: MMs03836772
Type: Neutral
Formula: C18H28F3NO3S
SMILES:   S(=O)(=O)(NCCCOCC(CCCC)CC)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H28F3NO3S/c1-3-5-8-15(4-2)14-25-12-7-11-22-26(23,24)17-10-6-9-16(13-17)18(19,20)21/h6,9-10,13,15,22H,3-5,7-8,11-12,14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=31.0792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.486 g/mol  logS: -5.41545  SlogP: 4.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666955  Sterimol/B1: 2.24996  Sterimol/B2: 3.76189  Sterimol/B3: 4.84678
  Sterimol/B4: 8.39575  Sterimol/L: 18.1099 
 
 Surface and Volume Properties
  Accessible surface: 697.843  Positive charged surface: 414.258  Negative charged surface: 283.585  Volume: 362.125
  Hydrophobic surface: 465.666  Hydrophilic surface: 232.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.