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NCID-ZINC01623802

 MMsINC code: MMs02271060
Type: Ionized
Formula: C8H8O2PS2-
SMILES:   SP(=S)(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C8H9O2PS2/c9-8(10)6-11(12,13)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.27173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.256 g/mol  logS: -3.53607  SlogP: 0.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132327  Sterimol/B1: 3.38792  Sterimol/B2: 3.52703  Sterimol/B3: 4.69484
  Sterimol/B4: 5.38476  Sterimol/L: 11.7725 
 
 Surface and Volume Properties
  Accessible surface: 398.581  Positive charged surface: 141.367  Negative charged surface: 257.214  Volume: 194.375
  Hydrophobic surface: 209.442  Hydrophilic surface: 189.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02271059
NCID-ZINC01623802