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ASINEX-ZINC00417530

 MMsINC code: MMs00131999
Type: Neutral
Formula: C13H17N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H17N5O2S/c1-11-4-2-3-9-18(11)21(19,20)13-7-5-12(6-8-13)17-10-14-15-16-17/h5-8,10-11H,2-4,9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=75.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.378 g/mol  logS: -2.04825  SlogP: 1.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827162  Sterimol/B1: 2.30604  Sterimol/B2: 3.65212  Sterimol/B3: 4.15119
  Sterimol/B4: 6.13064  Sterimol/L: 15.3071 
 
 Surface and Volume Properties
  Accessible surface: 496.707  Positive charged surface: 269.016  Negative charged surface: 193.677  Volume: 270.375
  Hydrophobic surface: 384.409  Hydrophilic surface: 112.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.