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KEYORGANICS-ZINC01399281

 MMsINC code: MMs02105362
Type: Neutral
Formula: C16H15N3OS
SMILES:   s1c2c(nc(nc2N2CCOCC2)-c2ccccc2)cc1
InChI:   InChI=1/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -4.97278  SlogP: 3.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320423  Sterimol/B1: 2.98778  Sterimol/B2: 3.15133  Sterimol/B3: 3.83829
  Sterimol/B4: 8.14259  Sterimol/L: 14.0401 
 
 Surface and Volume Properties
  Accessible surface: 512.756  Positive charged surface: 317.566  Negative charged surface: 189.655  Volume: 275.875
  Hydrophobic surface: 461.035  Hydrophilic surface: 51.721
 
 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.