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ENAMINE-ZINC01802377

 MMsINC code: MMs01244646
Type: Neutral
Formula: C15H20F3NO4S
SMILES:   S(=O)(=O)(NCC(CCC(O)=O)C(F)(F)F)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H20F3NO4S/c1-9-6-10(2)14(11(3)7-9)24(22,23)19-8-12(15(16,17)18)4-5-13(20)21/h6-7,12,19H,4-5,8H2,1-3H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.388 g/mol  logS: -3.25657  SlogP: 3.35336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151152  Sterimol/B1: 2.50868  Sterimol/B2: 2.59318  Sterimol/B3: 6.08336
  Sterimol/B4: 6.68365  Sterimol/L: 14.5671 
 
 Surface and Volume Properties
  Accessible surface: 559.535  Positive charged surface: 282.68  Negative charged surface: 276.854  Volume: 303.625
  Hydrophobic surface: 318.216  Hydrophilic surface: 241.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01244647
ENAMINE-ZINC01802377