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CHEMBRIDGE-ZINC04845395

 MMsINC code: MMs00801793
Type: Neutral
Formula: C13H10FNOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C\c1ccc(F)cc1
InChI:   InChI=1/C13H10FNOS2/c1-2-7-17-13-15-11(12(16)18-13)8-9-3-5-10(14)6-4-9/h2-6,8H,1,7H2/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1825 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: 0.0325243  Sterimol/B1: 2.3511  Sterimol/B2: 3.27974  Sterimol/B3: 4.42004
  Sterimol/B4: 7.55924  Sterimol/L: 12.5911 
 
 Surface and Volume Properties
  Accessible surface: 466.049  Positive charged surface: 187.022  Negative charged surface: 279.027  Volume: 244
  Hydrophobic surface: 271.296  Hydrophilic surface: 194.753
 
 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.