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PUBCHEM-ZINC05434566

 MMsINC code: MMs03269069
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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Potential Energy
Epot(MMFF94)=96.7102 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: 0.349723  Sterimol/B1: 3.9849  Sterimol/B2: 4.12582  Sterimol/B3: 5.90084
  Sterimol/B4: 7.69101  Sterimol/L: 12.6811 
 
 Surface and Volume Properties
  Accessible surface: 586.417  Positive charged surface: 358.134  Negative charged surface: 228.284  Volume: 405.125
  Hydrophobic surface: 452.502  Hydrophilic surface: 133.915
 
 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.