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OTAVA-ZINC05376690

 MMsINC code: MMs02595993
Type: Neutral
Formula: C16H11F3N2O2S
SMILES:   S\1\C(=C\c2oc(cc2)C)\C(=O)N/C/1=N\c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H11F3N2O2S/c1-9-5-6-12(23-9)8-13-14(22)21-15(24-13)20-11-4-2-3-10(7-11)16(17,18)19/h2-8H,1H3,(H,20,21,22)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.336 g/mol  logS: -6.1308  SlogP: 4.80992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297864  Sterimol/B1: 2.5789  Sterimol/B2: 2.85529  Sterimol/B3: 4.20025
  Sterimol/B4: 5.60083  Sterimol/L: 17.8504 
 
 Surface and Volume Properties
  Accessible surface: 560.818  Positive charged surface: 255.527  Negative charged surface: 305.291  Volume: 286.875
  Hydrophobic surface: 345.937  Hydrophilic surface: 214.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.