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PUBCHEM-ZINC05998422

 MMsINC code: MMs03482461
Type: Neutral
Formula: C7H8NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC)O
InChI:   InChI=1/C7H8NO5PS/c1-12-14(11,15)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,15)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.183 g/mol  logS: -3.26635  SlogP: 1.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404596  Sterimol/B1: 3.19157  Sterimol/B2: 3.25318  Sterimol/B3: 3.36259
  Sterimol/B4: 4.14693  Sterimol/L: 13.7953 
 
 Surface and Volume Properties
  Accessible surface: 410.457  Positive charged surface: 193.645  Negative charged surface: 216.812  Volume: 189
  Hydrophobic surface: 217.78  Hydrophilic surface: 192.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.