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KEYORGANICS-ZINC01393490

 MMsINC code: MMs02101436
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-/m1/s1

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Potential Energy
Epot(MMFF94)=98.6268 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: 0.127523  Sterimol/B1: 2.06717  Sterimol/B2: 3.43236  Sterimol/B3: 4.92286
  Sterimol/B4: 6.62251  Sterimol/L: 14.8723 
 
 Surface and Volume Properties
  Accessible surface: 515.964  Positive charged surface: 286.006  Negative charged surface: 229.958  Volume: 266
  Hydrophobic surface: 330.14  Hydrophilic surface: 185.824
 
 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.