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KEYORGANICS-ZINC01393489

 MMsINC code: MMs02101435
Type: Neutral
Formula: C13H13N5O2S
SMILES:   S(=O)(=O)(n1nc(cc1)C(n1ncnc1)C)c1ccccc1
InChI:   InChI=1/C13H13N5O2S/c1-11(17-10-14-9-15-17)13-7-8-18(16-13)21(19,20)12-5-3-2-4-6-12/h2-11H,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.346 g/mol  logS: -2.50242  SlogP: 1.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126797  Sterimol/B1: 3.77839  Sterimol/B2: 3.92148  Sterimol/B3: 3.99047
  Sterimol/B4: 6.87941  Sterimol/L: 13.1738 
 
 Surface and Volume Properties
  Accessible surface: 519.448  Positive charged surface: 285.4  Negative charged surface: 234.048  Volume: 265.25
  Hydrophobic surface: 334.923  Hydrophilic surface: 184.525
 
 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.