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PUBCHEM-ZINC03639191

 MMsINC code: MMs03030732
Type: Neutral
Formula: C14H23PS2
SMILES:   S(P(SCCCC)c1ccccc1)CCCC
InChI:   InChI=1/C14H23PS2/c1-3-5-12-16-15(17-13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.444 g/mol  logS: -5.3716  SlogP: 5.6904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985876  Sterimol/B1: 2.19865  Sterimol/B2: 3.68813  Sterimol/B3: 5.57828
  Sterimol/B4: 6.49212  Sterimol/L: 15.2752 
 
 Surface and Volume Properties
  Accessible surface: 541.46  Positive charged surface: 357.04  Negative charged surface: 184.42  Volume: 297.125
  Hydrophobic surface: 430.848  Hydrophilic surface: 110.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.