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CHEMDIV-ZINC06974122

 MMsINC code: MMs01068451
Type: Neutral
Formula: C17H16FN3O3S2
SMILES:   s1c(ccc1S(=O)(=O)N(CCC)c1ccccc1F)C1=NNC(=O)C=C1
InChI:   InChI=1/C17H16FN3O3S2/c1-2-11-21(14-6-4-3-5-12(14)18)26(23,24)17-10-8-15(25-17)13-7-9-16(22)20-19-13/h3-10H,2,11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.40302  SlogP: 2.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102675  Sterimol/B1: 2.1192  Sterimol/B2: 2.64095  Sterimol/B3: 5.88676
  Sterimol/B4: 8.03829  Sterimol/L: 17.149 
 
 Surface and Volume Properties
  Accessible surface: 589.396  Positive charged surface: 296.445  Negative charged surface: 292.951  Volume: 330.875
  Hydrophobic surface: 403.045  Hydrophilic surface: 186.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.