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PUBCHEM-ZINC05761017

 MMsINC code: MMs03374248
Type: Neutral
Formula: C17H21O3PS2
SMILES:   S(C)c1ccc(OP(Oc2ccc(SC)cc2)(=O)C(C)C)cc1
InChI:   InChI=1/C17H21O3PS2/c1-13(2)21(18,19-14-5-9-16(22-3)10-6-14)20-15-7-11-17(23-4)12-8-15/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.458 g/mol  logS: -5.71276  SlogP: 5.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118406  Sterimol/B1: 2.35244  Sterimol/B2: 2.48656  Sterimol/B3: 6.05274
  Sterimol/B4: 9.97563  Sterimol/L: 15.9479 
 
 Surface and Volume Properties
  Accessible surface: 616.564  Positive charged surface: 332.29  Negative charged surface: 284.275  Volume: 340.375
  Hydrophobic surface: 477.454  Hydrophilic surface: 139.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.