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ENAMINE-ZINC05127743

 MMsINC code: MMs01590778
Type: Neutral
Formula: C16H10F2OS
SMILES:   S1C\C(=C/c2ccc(F)cc2)\C(=O)c2cc(F)ccc12
InChI:   InChI=1/C16H10F2OS/c17-12-3-1-10(2-4-12)7-11-9-20-15-6-5-13(18)8-14(15)16(11)19/h1-8H,9H2/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.317 g/mol  logS: -5.7333  SlogP: 4.3368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683019  Sterimol/B1: 2.26067  Sterimol/B2: 3.60097  Sterimol/B3: 4.14382
  Sterimol/B4: 4.24507  Sterimol/L: 15.2525 
 
 Surface and Volume Properties
  Accessible surface: 475.137  Positive charged surface: 209.966  Negative charged surface: 265.171  Volume: 249
  Hydrophobic surface: 398.798  Hydrophilic surface: 76.339
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.