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PUBCHEM-ZINC06763861

 MMsINC code: MMs03857393
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S1C(C)C(=O)N=C1N\N=C/c1ccc(O)cc1
InChI:   InChI=1/C11H11N3O2S/c1-7-10(16)13-11(17-7)14-12-6-8-2-4-9(15)5-3-8/h2-7,15H,1H3,(H,13,14,16)/b12-6-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -3.41427  SlogP: 1.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232777  Sterimol/B1: 2.31933  Sterimol/B2: 2.81753  Sterimol/B3: 3.67822
  Sterimol/B4: 5.85123  Sterimol/L: 14.3609 
 
 Surface and Volume Properties
  Accessible surface: 459.816  Positive charged surface: 255.812  Negative charged surface: 204.004  Volume: 219.875
  Hydrophobic surface: 232.883  Hydrophilic surface: 226.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.