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IBS-ZINC00526904

 MMsINC code: MMs01746663
Type: Neutral
Formula: C12H14N4O2S
SMILES:   S(CC)c1nc(cc(OC2=NN(C)C(=O)C=C2)n1)C
InChI:   InChI=1/C12H14N4O2S/c1-4-19-12-13-8(2)7-10(14-12)18-9-5-6-11(17)16(3)15-9/h5-7H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=75.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -4.13683  SlogP: 1.61752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242223  Sterimol/B1: 2.17396  Sterimol/B2: 2.44176  Sterimol/B3: 2.5402
  Sterimol/B4: 9.1417  Sterimol/L: 13.3594 
 
 Surface and Volume Properties
  Accessible surface: 472.972  Positive charged surface: 282.283  Negative charged surface: 190.689  Volume: 250.125
  Hydrophobic surface: 309.977  Hydrophilic surface: 162.995
 
 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.