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PUBCHEM-ZINC03028259

 MMsINC code: MMs02982498
Type: Neutral
Formula: C18H18F3NO5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C18H18F3NO5S/c1-12-4-10-15(11-5-12)28(25,26)22(2)14-8-6-13(7-9-14)17(24,16(23)27-3)18(19,20)21/h4-11,24H,1-3H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=108.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.404 g/mol  logS: -4.8584  SlogP: 3.47442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739462  Sterimol/B1: 2.42747  Sterimol/B2: 2.85527  Sterimol/B3: 4.79236
  Sterimol/B4: 7.55615  Sterimol/L: 18.0607 
 
 Surface and Volume Properties
  Accessible surface: 622.495  Positive charged surface: 341.192  Negative charged surface: 281.302  Volume: 345.375
  Hydrophobic surface: 431.322  Hydrophilic surface: 191.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.