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CHEMDIV-ZINC00417533

 MMsINC code: MMs00850076
Type: Neutral
Formula: C13H17N5O2S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C13H17N5O2S/c19-21(20,15-11-4-2-1-3-5-11)13-8-6-12(7-9-13)18-10-14-16-17-18/h6-11,15H,1-5H2

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Potential Energy
Epot(MMFF94)=26.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.378 g/mol  logS: -2.36245  SlogP: 1.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117687  Sterimol/B1: 2.83564  Sterimol/B2: 4.42458  Sterimol/B3: 4.53868
  Sterimol/B4: 5.24872  Sterimol/L: 14.6419 
 
 Surface and Volume Properties
  Accessible surface: 507.891  Positive charged surface: 273.683  Negative charged surface: 200.858  Volume: 271.875
  Hydrophobic surface: 382.032  Hydrophilic surface: 125.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.