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CHEMDIV-ZINC06746919

 MMsINC code: MMs01009623
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(N1CCCCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c20-22(21,18-10-4-2-1-3-5-11-18)14-8-6-13(7-9-14)19-12-15-16-17-19/h6-9,12H,1-5,10-11H2

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Potential Energy
Epot(MMFF94)=80.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -2.43803  SlogP: 1.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665311  Sterimol/B1: 2.43837  Sterimol/B2: 3.36797  Sterimol/B3: 3.77631
  Sterimol/B4: 5.72159  Sterimol/L: 15.7218 
 
 Surface and Volume Properties
  Accessible surface: 506.405  Positive charged surface: 280.877  Negative charged surface: 192.177  Volume: 286.375
  Hydrophobic surface: 416.431  Hydrophilic surface: 89.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.