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NCID-ZINC01603533

 MMsINC code: MMs02256191
Type: Neutral
Formula: C14H14NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccccc1)OCC
InChI:   InChI=1/C14H14NO5PS/c1-2-18-21(22,19-13-6-4-3-5-7-13)20-14-10-8-12(9-11-14)15(16)17/h3-11H,2H2,1H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.308 g/mol  logS: -5.64082  SlogP: 4.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659224  Sterimol/B1: 1.969  Sterimol/B2: 2.90908  Sterimol/B3: 4.0052
  Sterimol/B4: 7.94277  Sterimol/L: 15.5822 
 
 Surface and Volume Properties
  Accessible surface: 527.414  Positive charged surface: 257.722  Negative charged surface: 269.692  Volume: 288.5
  Hydrophobic surface: 365.499  Hydrophilic surface: 161.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.