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PUBCHEM-ZINC00024490

 MMsINC code: MMs02626913
Type: Neutral
Formula: C15H15F2N3OS
SMILES:   S1CCN(CC1)C=1NC(=O)C=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C15H15F2N3OS/c16-12-2-1-3-13(17)11(12)8-10-9-14(21)19-15(18-10)20-4-6-22-7-5-20/h1-3,9H,4-8H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.367 g/mol  logS: -4.26068  SlogP: 1.92577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141881  Sterimol/B1: 2.43372  Sterimol/B2: 3.11097  Sterimol/B3: 5.09671
  Sterimol/B4: 7.40006  Sterimol/L: 13.0705 
 
 Surface and Volume Properties
  Accessible surface: 508.604  Positive charged surface: 314.111  Negative charged surface: 194.493  Volume: 279.125
  Hydrophobic surface: 372.448  Hydrophilic surface: 136.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.