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CHEMBRIDGE-ZINC01158617

 MMsINC code: MMs00675111
Type: Neutral
Formula: C19H17FN4O2S2
SMILES:   s1c(nnc1SCC(=O)Nc1cc(ccc1C)C)NC(=O)c1ccccc1F
InChI:   InChI=1/C19H17FN4O2S2/c1-11-7-8-12(2)15(9-11)21-16(25)10-27-19-24-23-18(28-19)22-17(26)13-5-3-4-6-14(13)20/h3-9H,10H2,1-2H3,(H,21,25)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -7.84202  SlogP: 4.27714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645974  Sterimol/B1: 2.0291  Sterimol/B2: 2.11788  Sterimol/B3: 3.44869
  Sterimol/B4: 7.38527  Sterimol/L: 22.9057 
 
 Surface and Volume Properties
  Accessible surface: 684.932  Positive charged surface: 344.497  Negative charged surface: 340.435  Volume: 362.125
  Hydrophobic surface: 528.951  Hydrophilic surface: 155.981
 
 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.