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PUBCHEM-ZINC05552066

 MMsINC code: MMs03304978
Type: Neutral
Formula: C13H19N2O7PS
SMILES:   S1C(C)(C)C(NC1c1c(O)c(ncc1OP(O)(O)=O)C)C(OC)=O
InChI:   InChI=1/C13H19N2O7PS/c1-6-9(16)8(7(5-14-6)22-23(18,19)20)11-15-10(12(17)21-4)13(2,3)24-11/h5,10-11,15-16H,1-4H3,(H2,18,19,20)/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.342 g/mol  logS: -1.3955  SlogP: 0.24762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141816  Sterimol/B1: 2.17955  Sterimol/B2: 3.39396  Sterimol/B3: 4.50862
  Sterimol/B4: 9.33001  Sterimol/L: 13.9801 
 
 Surface and Volume Properties
  Accessible surface: 553.959  Positive charged surface: 383.832  Negative charged surface: 170.127  Volume: 307
  Hydrophobic surface: 319.887  Hydrophilic surface: 234.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.