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NCID-ZINC01737369

 MMsINC code: MMs02358341
Type: Neutral
Formula: C14H23OPS2
SMILES:   S(P(SCCCC)(=O)c1ccccc1)CCCC
InChI:   InChI=1/C14H23OPS2/c1-3-5-12-17-16(15,18-13-6-4-2)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)=17.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.443 g/mol  logS: -5.22212  SlogP: 4.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134286  Sterimol/B1: 2.19796  Sterimol/B2: 3.02888  Sterimol/B3: 4.95768
  Sterimol/B4: 10.5186  Sterimol/L: 14.165 
 
 Surface and Volume Properties
  Accessible surface: 568.068  Positive charged surface: 360.016  Negative charged surface: 208.052  Volume: 304.5
  Hydrophobic surface: 450.598  Hydrophilic surface: 117.47
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.