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OTAVA-ZINC05234379

 MMsINC code: MMs02589625
Type: Neutral
Formula: C13H12FNO3S
SMILES:   S(=O)(=O)(Nc1ccccc1O)c1ccc(F)cc1C
InChI:   InChI=1/C13H12FNO3S/c1-9-8-10(14)6-7-13(9)19(17,18)15-11-4-2-3-5-12(11)16/h2-8,15-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.307 g/mol  logS: -3.14022  SlogP: 2.64052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163784  Sterimol/B1: 2.32313  Sterimol/B2: 2.54261  Sterimol/B3: 5.34083
  Sterimol/B4: 6.48645  Sterimol/L: 12.2635 
 
 Surface and Volume Properties
  Accessible surface: 451.426  Positive charged surface: 219.124  Negative charged surface: 232.302  Volume: 236
  Hydrophobic surface: 333.855  Hydrophilic surface: 117.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.