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NCID-ZINC01571697

 MMsINC code: MMs02231700
Type: Neutral
Formula: C12H9O2PS2
SMILES:   S(P1(=S)Oc2c(O1)cccc2)c1ccccc1
InChI:   InChI=1/C12H9O2PS2/c16-15(17-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)14-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.308 g/mol  logS: -5.55098  SlogP: 4.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407618  Sterimol/B1: 3.30659  Sterimol/B2: 3.61306  Sterimol/B3: 3.93143
  Sterimol/B4: 5.7552  Sterimol/L: 13.9996 
 
 Surface and Volume Properties
  Accessible surface: 462.936  Positive charged surface: 194.077  Negative charged surface: 268.859  Volume: 236.25
  Hydrophobic surface: 344.678  Hydrophilic surface: 118.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.