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PUBCHEM-ZINC05860339

 MMsINC code: MMs03421755
Type: Neutral
Formula: C10H14NO4PS2
SMILES:   S(P(=S)(OCC)OCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14NO4PS2/c1-3-14-16(17,15-4-2)18-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.331 g/mol  logS: -5.23697  SlogP: 3.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150151  Sterimol/B1: 2.41834  Sterimol/B2: 2.44596  Sterimol/B3: 5.27515
  Sterimol/B4: 9.66707  Sterimol/L: 13.2183 
 
 Surface and Volume Properties
  Accessible surface: 503.252  Positive charged surface: 232.898  Negative charged surface: 270.354  Volume: 258.625
  Hydrophobic surface: 274.954  Hydrophilic surface: 228.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.