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NCID-ZINC01663732

 MMsINC code: MMs02300067
Type: Neutral
Formula: C13H8FNO2S
SMILES:   s1c2c(nc1-c1cc(O)cc(O)c1)cc(F)cc2
InChI:   InChI=1/C13H8FNO2S/c14-8-1-2-12-11(5-8)15-13(18-12)7-3-9(16)6-10(17)4-7/h1-6,16-17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.276 g/mol  logS: -4.32673  SlogP: 3.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00379208  Sterimol/B1: 2.10033  Sterimol/B2: 2.30872  Sterimol/B3: 3.49113
  Sterimol/B4: 4.80239  Sterimol/L: 14.0652 
 
 Surface and Volume Properties
  Accessible surface: 452.218  Positive charged surface: 230.049  Negative charged surface: 222.169  Volume: 220.875
  Hydrophobic surface: 323.606  Hydrophilic surface: 128.612
 
 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.