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ACROSORGANICS-ZINC02149454

 MMsINC code: MMs00012956
Type: Ionized
Formula: C13H18N3O5S-
SMILES:   s1cc(nc1N)/C(=N/OC(C(OC(C)(C)C)=O)(C)C)/C(=O)[O-]
InChI:   InChI=1/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/p-1/b16-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -3.56302  SlogP: 0.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621982  Sterimol/B1: 2.3637  Sterimol/B2: 3.44413  Sterimol/B3: 4.86999
  Sterimol/B4: 4.94059  Sterimol/L: 17.4681 
 
 Surface and Volume Properties
  Accessible surface: 572.152  Positive charged surface: 320.966  Negative charged surface: 251.186  Volume: 291.375
  Hydrophobic surface: 298.077  Hydrophilic surface: 274.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00012955
ACROSORGANICS-ZINC02149454