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IFLAB-ZINC04328288

 MMsINC code: MMs02042034
Type: Neutral
Formula: C19H17FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccccc1)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C19H17FN4O2S2/c20-15-8-4-7-14(11-15)17(26)22-18-23-24-19(28-18)27-12-16(25)21-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=72.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -7.21314  SlogP: 3.38047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132622  Sterimol/B1: 3.61749  Sterimol/B2: 3.61759  Sterimol/B3: 4.19721
  Sterimol/B4: 4.62581  Sterimol/L: 25.2008 
 
 Surface and Volume Properties
  Accessible surface: 702.96  Positive charged surface: 351.195  Negative charged surface: 351.765  Volume: 365.625
  Hydrophobic surface: 524.031  Hydrophilic surface: 178.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.