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PUBCHEM-ZINC01847854

 MMsINC code: MMs02824682
Type: Ionized
Formula: C8H11NO6PS-
SMILES:   S(=O)([O-])(=[NH])c1ccc(OP(OC)(OC)=O)cc1
InChI:   InChI=1/C8H11NO6PS/c1-13-16(10,14-2)15-7-3-5-8(6-4-7)17(9,11)12/h3-6H,1-2H3,(H-,9,11,12)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.217 g/mol  logS: -1.81902  SlogP: 0.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103834  Sterimol/B1: 3.21625  Sterimol/B2: 3.25254  Sterimol/B3: 4.21648
  Sterimol/B4: 4.29374  Sterimol/L: 14.6096 
 
 Surface and Volume Properties
  Accessible surface: 452.71  Positive charged surface: 247.468  Negative charged surface: 205.242  Volume: 218.5
  Hydrophobic surface: 291.15  Hydrophilic surface: 161.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs02824681
PUBCHEM-ZINC01847854