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PUBCHEM-ZINC05434565

 MMsINC code: MMs03269068
Type: Neutral
Formula: C21H31O2P2S+
SMILES:   S([P+](OP(=O)(C(C)(C)C)c1ccccc1)(C(C)(C)C)c1ccccc1)C
InChI:   InChI=1/C21H31O2P2S/c1-20(2,3)24(22,18-14-10-8-11-15-18)23-25(26-7,21(4,5)6)19-16-12-9-13-17-19/h8-17H,1-7H3/q+1/t24-,25+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.491 g/mol  logS: -5.71434  SlogP: 5.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424202  Sterimol/B1: 2.60007  Sterimol/B2: 4.52046  Sterimol/B3: 5.35062
  Sterimol/B4: 7.50439  Sterimol/L: 13.2842 
 
 Surface and Volume Properties
  Accessible surface: 609.38  Positive charged surface: 364.874  Negative charged surface: 244.505  Volume: 413.5
  Hydrophobic surface: 490.371  Hydrophilic surface: 119.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.