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ASINEX-ZINC00368988

 MMsINC code: MMs00125290
Type: Neutral
Formula: C12H15N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(N\N=C(\C(=O)C)/C(OCC)=O)cc1
InChI:   InChI=1/C12H15N3O5S/c1-3-20-12(17)11(8(2)16)15-14-9-4-6-10(7-5-9)21(13,18)19/h4-7,14H,3H2,1-2H3,(H2,13,18,19)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -2.83851  SlogP: 0.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420742  Sterimol/B1: 2.08061  Sterimol/B2: 3.09403  Sterimol/B3: 3.34856
  Sterimol/B4: 9.32973  Sterimol/L: 14.7296 
 
 Surface and Volume Properties
  Accessible surface: 553.871  Positive charged surface: 304.37  Negative charged surface: 249.501  Volume: 265.875
  Hydrophobic surface: 312.079  Hydrophilic surface: 241.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00125291
ASINEX-ZINC00368988