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PUBCHEM-ZINC01453261

 MMsINC code: MMs02807201
Type: Neutral
Formula: C20H13F2NOS
SMILES:   S(C(F)F)c1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C20H13F2NOS/c21-20(22)25-18-9-6-15(7-10-18)19-11-8-17(24-19)12-16(13-23)14-4-2-1-3-5-14/h1-12,20H/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.392 g/mol  logS: -7.27114  SlogP: 6.74538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240456  Sterimol/B1: 3.27115  Sterimol/B2: 3.33066  Sterimol/B3: 3.68743
  Sterimol/B4: 5.71692  Sterimol/L: 19.7678 
 
 Surface and Volume Properties
  Accessible surface: 594.514  Positive charged surface: 268.563  Negative charged surface: 325.95  Volume: 319.25
  Hydrophobic surface: 431.248  Hydrophilic surface: 163.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.