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NCID-ZINC01726414

 MMsINC code: MMs02350108
Type: Neutral
Formula: C7H18NO3PS
SMILES:   S=P(OCC)(OCC)NCCOC
InChI:   InChI=1/C7H18NO3PS/c1-4-10-12(13,11-5-2)8-6-7-9-3/h4-7H2,1-3H3,(H,8,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.44665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.265 g/mol  logS: -1.35901  SlogP: 1.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116665  Sterimol/B1: 2.12838  Sterimol/B2: 2.53084  Sterimol/B3: 5.61632
  Sterimol/B4: 7.71417  Sterimol/L: 13.6315 
 
 Surface and Volume Properties
  Accessible surface: 464.963  Positive charged surface: 338.618  Negative charged surface: 126.345  Volume: 210.625
  Hydrophobic surface: 324.083  Hydrophilic surface: 140.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.