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PUBCHEM-ZINC05494983

MMsINC code: MMs03286163

Type: Neutral
Formula: C13H15FN2S
SMILES:   S=C(Nc1ccc(F)cc1)N(CC=C)CC=C
InChI:   InChI=1/C13H15FN2S/c1-3-9-16(10-4-2)13(17)15-12-7-5-11(14)6-8-12/h3-8H,1-2,9-10H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.341 g/mol  logS: -4.06322  SlogP: 3.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631315  Sterimol/B1: 2.317  Sterimol/B2: 2.98214  Sterimol/B3: 3.2814
  Sterimol/B4: 8.65233  Sterimol/L: 12.7759 
 
 Surface and Volume Properties
  Accessible surface: 472.249  Positive charged surface: 253.421  Negative charged surface: 218.827  Volume: 245.75
  Hydrophobic surface: 327.338  Hydrophilic surface: 144.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.