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PUBCHEM-ZINC03643337

 MMsINC code: MMs03032178
Type: Neutral
Formula: C14H15O2PS2
SMILES:   S(C)c1ccc(OP(=S)(OC)c2ccccc2)cc1
InChI:   InChI=1/C14H15O2PS2/c1-15-17(18,13-6-4-3-5-7-13)16-12-8-10-14(19-2)11-9-12/h3-11H,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -5.412  SlogP: 4.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106667  Sterimol/B1: 2.27711  Sterimol/B2: 3.39084  Sterimol/B3: 4.09448
  Sterimol/B4: 7.68727  Sterimol/L: 13.914 
 
 Surface and Volume Properties
  Accessible surface: 517.011  Positive charged surface: 275.456  Negative charged surface: 241.554  Volume: 281.875
  Hydrophobic surface: 412.002  Hydrophilic surface: 105.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.