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ASINEX-ZINC00422795

 MMsINC code: MMs00134525
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C12H13N3O2S/c1-8-5-3-4-6-9(8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -4.65595  SlogP: 2.32642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381797  Sterimol/B1: 2.12596  Sterimol/B2: 2.96939  Sterimol/B3: 3.33022
  Sterimol/B4: 6.49528  Sterimol/L: 16.2263 
 
 Surface and Volume Properties
  Accessible surface: 480.373  Positive charged surface: 285.853  Negative charged surface: 194.519  Volume: 239
  Hydrophobic surface: 314.056  Hydrophilic surface: 166.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00134526
ASINEX-ZINC00422795