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CHEMBLOCK-ZINC01597102

 MMsINC code: MMs00528463
Type: Neutral
Formula: C14H13N2O7PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OCC
InChI:   InChI=1/C14H13N2O7PS/c1-2-21-24(25,22-13-7-3-11(4-8-13)15(17)18)23-14-9-5-12(6-10-14)16(19)20/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.305 g/mol  logS: -6.43105  SlogP: 4.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670183  Sterimol/B1: 1.969  Sterimol/B2: 3.05285  Sterimol/B3: 4.10106
  Sterimol/B4: 7.82204  Sterimol/L: 17.0148 
 
 Surface and Volume Properties
  Accessible surface: 560.953  Positive charged surface: 236.132  Negative charged surface: 324.821  Volume: 305.625
  Hydrophobic surface: 317.818  Hydrophilic surface: 243.135
 
 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.