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PUBCHEM-ZINC03349815

 MMsINC code: MMs03012169
Type: Neutral
Formula: C12H10F2N4OS
SMILES:   S(CC(=O)c1cc(F)ccc1F)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H10F2N4OS/c13-6-1-2-8(14)7(3-6)9(19)5-20-12-17-10(15)4-11(16)18-12/h1-4H,5H2,(H4,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.24996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -4.66437  SlogP: 1.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330417  Sterimol/B1: 2.3739  Sterimol/B2: 2.37619  Sterimol/B3: 3.62421
  Sterimol/B4: 5.26869  Sterimol/L: 15.8176 
 
 Surface and Volume Properties
  Accessible surface: 491.243  Positive charged surface: 268.04  Negative charged surface: 223.203  Volume: 244.75
  Hydrophobic surface: 246.286  Hydrophilic surface: 244.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.