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CHEMBLOCK-ZINC04531459

 MMsINC code: MMs00555286
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S1\C(\NC(=O)C1C)=N/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)=29.7382 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: 0.0180819  Sterimol/B1: 2.40338  Sterimol/B2: 3.61813  Sterimol/B3: 3.80016
  Sterimol/B4: 4.19303  Sterimol/L: 15.638 
 
 Surface and Volume Properties
  Accessible surface: 475.775  Positive charged surface: 266.126  Negative charged surface: 209.649  Volume: 222.125
  Hydrophobic surface: 244.03  Hydrophilic surface: 231.745
 
 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.