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KEYORGANICS-ZINC01382854

 MMsINC code: MMs02094298
Type: Neutral
Formula: C16H14FNO2S
SMILES:   s1cccc1C(O\N=C(\C)/C1CC1c1ccc(F)cc1)=O
InChI:   InChI=1/C16H14FNO2S/c1-10(18-20-16(19)15-3-2-8-21-15)13-9-14(13)11-4-6-12(17)7-5-11/h2-8,13-14H,9H2,1H3/b18-10+/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.357 g/mol  logS: -4.13315  SlogP: 4.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441117  Sterimol/B1: 2.36057  Sterimol/B2: 2.56174  Sterimol/B3: 4.68178
  Sterimol/B4: 7.13013  Sterimol/L: 17.6082 
 
 Surface and Volume Properties
  Accessible surface: 552.111  Positive charged surface: 263.24  Negative charged surface: 288.872  Volume: 277.125
  Hydrophobic surface: 483.824  Hydrophilic surface: 68.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02094299
KEYORGANICS-ZINC01382854