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MAYBRIDGE-ZINC01038735

 MMsINC code: MMs02152891
Type: Neutral
Formula: C18H12F3NO3S
SMILES:   S(Cc1oc(cc1)C(Oc1ccccc1)=O)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C18H12F3NO3S/c19-18(20,21)12-6-9-16(22-10-12)26-11-14-7-8-15(24-14)17(23)25-13-4-2-1-3-5-13/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.358 g/mol  logS: -6.3024  SlogP: 5.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429832  Sterimol/B1: 2.76117  Sterimol/B2: 3.26437  Sterimol/B3: 4.34594
  Sterimol/B4: 6.438  Sterimol/L: 20.402 
 
 Surface and Volume Properties
  Accessible surface: 625.33  Positive charged surface: 291.387  Negative charged surface: 333.943  Volume: 314.75
  Hydrophobic surface: 424.786  Hydrophilic surface: 200.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.