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PUBCHEM-ZINC03590904

 MMsINC code: MMs03018008
Type: Neutral
Formula: C7H19N2O4PS
SMILES:   S(=O)(=[NH])(CCCC)CCC(P(O)(O)=O)N
InChI:   InChI=1/C7H19N2O4PS/c1-2-3-5-15(9,13)6-4-7(8)14(10,11)12/h7,9H,2-6,8H2,1H3,(H2,10,11,12)/t7-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.279 g/mol  logS: 0.02034  SlogP: -0.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602892  Sterimol/B1: 3.07953  Sterimol/B2: 3.65869  Sterimol/B3: 4.07075
  Sterimol/B4: 4.26393  Sterimol/L: 14.9172 
 
 Surface and Volume Properties
  Accessible surface: 468.395  Positive charged surface: 310.07  Negative charged surface: 158.325  Volume: 222
  Hydrophobic surface: 205.139  Hydrophilic surface: 263.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.