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NCID-ZINC01737274

 MMsINC code: MMs02358289
Type: Neutral
Formula: C16H27PS2
SMILES:   S(P(SCCCCC)c1ccccc1)CCCCC
InChI:   InChI=1/C16H27PS2/c1-3-5-10-14-18-17(19-15-11-6-4-2)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.498 g/mol  logS: -6.40204  SlogP: 6.4706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103421  Sterimol/B1: 2.5267  Sterimol/B2: 3.88509  Sterimol/B3: 6.09888
  Sterimol/B4: 6.37458  Sterimol/L: 17.2716 
 
 Surface and Volume Properties
  Accessible surface: 602.068  Positive charged surface: 413.595  Negative charged surface: 188.473  Volume: 332.75
  Hydrophobic surface: 490.005  Hydrophilic surface: 112.063
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.