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NCID-ZINC01606511

 MMsINC code: MMs02258474
Type: Neutral
Formula: C8H20NO2PS
SMILES:   S=P(OC(C)C)(OC(C)C)NCC
InChI:   InChI=1/C8H20NO2PS/c1-6-9-12(13,10-7(2)3)11-8(4)5/h7-8H,6H2,1-5H3,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.293 g/mol  logS: -2.198  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123172  Sterimol/B1: 2.26225  Sterimol/B2: 3.66243  Sterimol/B3: 4.01616
  Sterimol/B4: 7.19741  Sterimol/L: 12.0141 
 
 Surface and Volume Properties
  Accessible surface: 435.792  Positive charged surface: 268.503  Negative charged surface: 167.289  Volume: 223.625
  Hydrophobic surface: 257.011  Hydrophilic surface: 178.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.