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NCID-ZINC01610798

 MMsINC code: MMs02261625
Type: Neutral
Formula: C12H9N3O2S
SMILES:   s1c(nnc1N)C=1Oc2c(cc(cc2)C)C(=O)C=1
InChI:   InChI=1/C12H9N3O2S/c1-6-2-3-9-7(4-6)8(16)5-10(17-9)11-14-15-12(13)18-11/h2-5H,1H3,(H2,13,15)

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Potential Energy
Epot(MMFF94)=64.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.289 g/mol  logS: -4.51332  SlogP: 2.04492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00385218  Sterimol/B1: 2.17893  Sterimol/B2: 2.51335  Sterimol/B3: 3.86763
  Sterimol/B4: 5.06958  Sterimol/L: 15.7209 
 
 Surface and Volume Properties
  Accessible surface: 455.859  Positive charged surface: 239.291  Negative charged surface: 216.569  Volume: 223
  Hydrophobic surface: 280.935  Hydrophilic surface: 174.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.