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KEYORGANICS-ZINC04106373

 MMsINC code: MMs02123413
Type: Neutral
Formula: C11H8FNOS2
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N=C1SC
InChI:   InChI=1/C11H8FNOS2/c1-15-11-13-10(14)9(16-11)6-7-2-4-8(12)5-3-7/h2-6H,1H3/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.321 g/mol  logS: -4.68703  SlogP: 3.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128422  Sterimol/B1: 2.47183  Sterimol/B2: 2.60038  Sterimol/B3: 3.52892
  Sterimol/B4: 5.11945  Sterimol/L: 14.5539 
 
 Surface and Volume Properties
  Accessible surface: 436.046  Positive charged surface: 189.693  Negative charged surface: 246.353  Volume: 212.875
  Hydrophobic surface: 294.476  Hydrophilic surface: 141.57
 
 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.