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CHEMBRIDGE-ZINC04867339

 MMsINC code: MMs00805749
Type: Neutral
Formula: C12H11N3O2S
SMILES:   s1c(nnc1NC1OC(=O)c2c1cccc2)CC
InChI:   InChI=1/C12H11N3O2S/c1-2-9-14-15-12(18-9)13-10-7-5-3-4-6-8(7)11(16)17-10/h3-6,10H,2H2,1H3,(H,13,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=26.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -3.49281  SlogP: 2.47707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286036  Sterimol/B1: 2.81096  Sterimol/B2: 3.5135  Sterimol/B3: 3.7011
  Sterimol/B4: 5.91728  Sterimol/L: 15.495 
 
 Surface and Volume Properties
  Accessible surface: 478.62  Positive charged surface: 257.696  Negative charged surface: 220.924  Volume: 229.125
  Hydrophobic surface: 323.684  Hydrophilic surface: 154.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.