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IFLAB-ZINC04338969

 MMsINC code: MMs02043582
Type: Neutral
Formula: C16H17FN4O2S2
SMILES:   s1cccc1S(=O)(=O)NC(NCCc1c2cc(F)ccc2[nH]c1C)=N
InChI:   InChI=1/C16H17FN4O2S2/c1-10-12(13-9-11(17)4-5-14(13)20-10)6-7-19-16(18)21-25(22,23)15-3-2-8-24-15/h2-5,8-9,20H,6-7H2,1H3,(H3,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.30825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -4.54469  SlogP: 2.72226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652522  Sterimol/B1: 2.05507  Sterimol/B2: 3.50107  Sterimol/B3: 3.99505
  Sterimol/B4: 8.63896  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 607.104  Positive charged surface: 300.295  Negative charged surface: 301.814  Volume: 323.25
  Hydrophobic surface: 445.027  Hydrophilic surface: 162.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.