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CHEMDIV-ZINC06806371

 MMsINC code: MMs01033706
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c(C(=O)Nc2ccccc2CC)c(nc1-n1cccc1)C
InChI:   InChI=1/C17H17N3OS/c1-3-13-8-4-5-9-14(13)19-16(21)15-12(2)18-17(22-15)20-10-6-7-11-20/h4-11H,3H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.12933  SlogP: 4.05689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216542  Sterimol/B1: 2.40154  Sterimol/B2: 2.40975  Sterimol/B3: 3.39545
  Sterimol/B4: 8.34026  Sterimol/L: 17.2641 
 
 Surface and Volume Properties
  Accessible surface: 559.804  Positive charged surface: 311.498  Negative charged surface: 248.307  Volume: 297.625
  Hydrophobic surface: 462.078  Hydrophilic surface: 97.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.