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CHEMBRIDGE-ZINC00619693

 MMsINC code: MMs00635843
Type: Neutral
Formula: C17H16N4OS
SMILES:   S=C1N=C2N(N1CC(=O)N1CCc3c(C1)cccc3)C=CC=C2
InChI:   InChI=1/C17H16N4OS/c22-16(19-10-8-13-5-1-2-6-14(13)11-19)12-21-17(23)18-15-7-3-4-9-20(15)21/h1-7,9H,8,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.31573  SlogP: 2.13717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924781  Sterimol/B1: 3.80465  Sterimol/B2: 4.39796  Sterimol/B3: 4.47747
  Sterimol/B4: 5.17695  Sterimol/L: 16.8983 
 
 Surface and Volume Properties
  Accessible surface: 557.621  Positive charged surface: 298.691  Negative charged surface: 258.93  Volume: 301.625
  Hydrophobic surface: 425.365  Hydrophilic surface: 132.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.