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ENAMINE-ZINC03384379

 MMsINC code: MMs01409306
Type: Neutral
Formula: C17H15F3N2O4S
SMILES:   s1ccc(C)c1C(OC(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C)=O
InChI:   InChI=1/C17H15F3N2O4S/c1-8-5-6-27-15(8)17(25)26-9(2)16(24)21-7-12(23)22-11-4-3-10(18)13(19)14(11)20/h3-6,9H,7H2,1-2H3,(H,21,24)(H,22,23)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.377 g/mol  logS: -5.1149  SlogP: 2.77402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307846  Sterimol/B1: 2.2316  Sterimol/B2: 2.62583  Sterimol/B3: 5.31061
  Sterimol/B4: 5.41185  Sterimol/L: 20.6185 
 
 Surface and Volume Properties
  Accessible surface: 643.746  Positive charged surface: 318.08  Negative charged surface: 325.666  Volume: 328.625
  Hydrophobic surface: 508.945  Hydrophilic surface: 134.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.