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PUBCHEM-ZINC05761041

 MMsINC code: MMs03374271
Type: Neutral
Formula: C15H15N2O7PS
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)=O)C(C)
C
InChI:   InChI=1/C15H15N2O7PS/c1-11(2)26-25(22,23-14-7-3-12(4-8-14)16(18)19)24-15-9-5-13(6-10-15)17(20)21/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.332 g/mol  logS: -6.35422  SlogP: 4.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868546  Sterimol/B1: 2.22504  Sterimol/B2: 3.71922  Sterimol/B3: 3.88339
  Sterimol/B4: 10.7455  Sterimol/L: 16.0565 
 
 Surface and Volume Properties
  Accessible surface: 599.643  Positive charged surface: 250.247  Negative charged surface: 349.397  Volume: 323.875
  Hydrophobic surface: 348.499  Hydrophilic surface: 251.144
 
 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.