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IBS-ZINC02271518

 MMsINC code: MMs01820306
Type: Neutral
Formula: C14H15O2PS2
SMILES:   SP(=S)(Oc1ccc(cc1)C)Oc1ccc(cc1)C
InChI:   InChI=1/C14H15O2PS2/c1-11-3-7-13(8-4-11)15-17(18,19)16-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -6.31704  SlogP: 4.91554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488318  Sterimol/B1: 2.30389  Sterimol/B2: 3.77146  Sterimol/B3: 4.0636
  Sterimol/B4: 4.51402  Sterimol/L: 17.002 
 
 Surface and Volume Properties
  Accessible surface: 524.15  Positive charged surface: 265.894  Negative charged surface: 258.256  Volume: 281.875
  Hydrophobic surface: 424.654  Hydrophilic surface: 99.496
 
 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.