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ASINEX-ZINC00368988

 MMsINC code: MMs00125291
Type: Ionized
Formula: C12H14N3O5S-
SMILES:   S(=O)([O-])(=[NH])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/h4-7H,3H2,1-2H3,(H3,13,14,16,17,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.326 g/mol  logS: -2.8629  SlogP: 0.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482328  Sterimol/B1: 2.1996  Sterimol/B2: 2.9062  Sterimol/B3: 4.41388
  Sterimol/B4: 7.86607  Sterimol/L: 15.2109 
 
 Surface and Volume Properties
  Accessible surface: 546.497  Positive charged surface: 277.493  Negative charged surface: 269.004  Volume: 266.875
  Hydrophobic surface: 331.454  Hydrophilic surface: 215.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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MMs00125290
ASINEX-ZINC00368988