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NCID-ZINC01737388

 MMsINC code: MMs02358358
Type: Neutral
Formula: C15H25OPS2
SMILES:   S(P(SCCCC)(=O)Cc1ccccc1)CCCC
InChI:   InChI=1/C15H25OPS2/c1-3-5-12-18-17(16,19-13-6-4-2)14-15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.47 g/mol  logS: -5.16616  SlogP: 5.6425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740369  Sterimol/B1: 2.41674  Sterimol/B2: 3.38164  Sterimol/B3: 4.05697
  Sterimol/B4: 9.42134  Sterimol/L: 15.0014 
 
 Surface and Volume Properties
  Accessible surface: 579.018  Positive charged surface: 359.116  Negative charged surface: 219.902  Volume: 318.875
  Hydrophobic surface: 456.6  Hydrophilic surface: 122.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.