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ASINEX-ZINC00417529

 MMsINC code: MMs00131998
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-/m0/s1

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Potential Energy
Epot(MMFF94)=80.909 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: 0.0827696  Sterimol/B1: 2.38745  Sterimol/B2: 3.75411  Sterimol/B3: 3.97281
  Sterimol/B4: 6.01593  Sterimol/L: 15.3273 
 
 Surface and Volume Properties
  Accessible surface: 496.724  Positive charged surface: 266.657  Negative charged surface: 196.508  Volume: 269.75
  Hydrophobic surface: 386.542  Hydrophilic surface: 110.182
 
 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.