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NCID-ZINC01633340

 MMsINC code: MMs02277621
Type: Neutral
Formula: C6H7O4PS
SMILES:   s1cccc1C(=O)CP(O)(O)=O
InChI:   InChI=1/C6H7O4PS/c7-5(4-11(8,9)10)6-2-1-3-12-6/h1-3H,4H2,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.158 g/mol  logS: -0.82694  SlogP: 0.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570647  Sterimol/B1: 3.172  Sterimol/B2: 3.19336  Sterimol/B3: 3.27815
  Sterimol/B4: 4.07956  Sterimol/L: 12.0979 
 
 Surface and Volume Properties
  Accessible surface: 362.073  Positive charged surface: 158.024  Negative charged surface: 204.048  Volume: 159.125
  Hydrophobic surface: 201.58  Hydrophilic surface: 160.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.