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OTAVA-ZINC05376852

 MMsINC code: MMs02596070
Type: Neutral
Formula: C18H11F3N2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H11F3N2O3S/c19-18(20,21)12-3-1-2-4-13(12)22-17-23-15(24)14(27-17)9-10-5-7-11(8-6-10)16(25)26/h1-9H,(H,25,26)(H,22,23,24)/b14-9-

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Potential Energy
Epot(MMFF94)=77.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.357 g/mol  logS: -6.03524  SlogP: 4.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736793  Sterimol/B1: 2.65572  Sterimol/B2: 3.10759  Sterimol/B3: 4.62594
  Sterimol/B4: 9.22806  Sterimol/L: 15.2077 
 
 Surface and Volume Properties
  Accessible surface: 588.765  Positive charged surface: 265.476  Negative charged surface: 323.289  Volume: 313.875
  Hydrophobic surface: 299.366  Hydrophilic surface: 289.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02596071
OTAVA-ZINC05376852