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PUBCHEM-ZINC05863849

 MMsINC code: MMs03423014
Type: Neutral
Formula: C12H25N2O2PS
SMILES:   S(P(N1CCCCC1)N1CCCCC1)(=O)(=O)CC
InChI:   InChI=1/C12H25N2O2PS/c1-2-18(15,16)17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.384 g/mol  logS: -0.85608  SlogP: 2.6198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116679  Sterimol/B1: 2.38363  Sterimol/B2: 2.83103  Sterimol/B3: 3.83205
  Sterimol/B4: 8.37336  Sterimol/L: 12.5301 
 
 Surface and Volume Properties
  Accessible surface: 490.679  Positive charged surface: 374.929  Negative charged surface: 115.75  Volume: 273.125
  Hydrophobic surface: 428.04  Hydrophilic surface: 62.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.