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IFLAB-ZINC00213903

 MMsINC code: MMs01977467
Type: Neutral
Formula: C11H14N4O2S
SMILES:   S(C(CC)C(OCC)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H14N4O2S/c1-3-7(11(16)17-4-2)18-10-8-9(13-5-12-8)14-6-15-10/h5-7H,3-4H2,1-2H3,(H,12,13,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -4.06896  SlogP: 1.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093399  Sterimol/B1: 2.34864  Sterimol/B2: 3.05308  Sterimol/B3: 3.94219
  Sterimol/B4: 8.52506  Sterimol/L: 13.7843 
 
 Surface and Volume Properties
  Accessible surface: 492.403  Positive charged surface: 360.579  Negative charged surface: 131.824  Volume: 242.5
  Hydrophobic surface: 296.187  Hydrophilic surface: 196.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.