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PUBCHEM-ZINC06403251

 MMsINC code: MMs03707856
Type: Neutral
Formula: C9H7N3O5S2
SMILES:   s1c(nnc1SC(OCC)=O)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7N3O5S2/c1-2-16-9(13)19-8-11-10-7(18-8)5-3-4-6(17-5)12(14)15/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.303 g/mol  logS: -6.49043  SlogP: 2.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514984  Sterimol/B1: 2.37502  Sterimol/B2: 2.37541  Sterimol/B3: 3.84621
  Sterimol/B4: 4.03721  Sterimol/L: 18.4703 
 
 Surface and Volume Properties
  Accessible surface: 495.617  Positive charged surface: 203.103  Negative charged surface: 292.513  Volume: 229.75
  Hydrophobic surface: 278.308  Hydrophilic surface: 217.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.