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OTAVA-ZINC05410252

 MMsINC code: MMs02596292
Type: Neutral
Formula: C12H12N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C12H12N4O2S/c1-8-14-15-12(19)16(8)13-7-9-3-5-10(6-4-9)11(17)18-2/h3-7H,1-2H3,(H,15,19)/b13-7+

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Potential Energy
Epot(MMFF94)=83.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.32 g/mol  logS: -3.87827  SlogP: 1.54402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856225  Sterimol/B1: 2.11494  Sterimol/B2: 2.54369  Sterimol/B3: 5.00623
  Sterimol/B4: 7.27882  Sterimol/L: 15.7179 
 
 Surface and Volume Properties
  Accessible surface: 517.493  Positive charged surface: 296.529  Negative charged surface: 220.964  Volume: 249.625
  Hydrophobic surface: 358.583  Hydrophilic surface: 158.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.