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PUBCHEM-ZINC03003592

 MMsINC code: MMs02978280
Type: Neutral
Formula: C13H10FNOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C/c1ccccc1F
InChI:   InChI=1/C13H10FNOS2/c1-2-7-17-13-15-11(12(16)18-13)8-9-5-3-4-6-10(9)14/h2-6,8H,1,7H2/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.359 g/mol  logS: -5.18326  SlogP: 3.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278917  Sterimol/B1: 2.89326  Sterimol/B2: 3.22018  Sterimol/B3: 3.40054
  Sterimol/B4: 5.70831  Sterimol/L: 16.5157 
 
 Surface and Volume Properties
  Accessible surface: 492.393  Positive charged surface: 226.343  Negative charged surface: 266.049  Volume: 243.625
  Hydrophobic surface: 310.103  Hydrophilic surface: 182.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.