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NCID-ZINC01635218

 MMsINC code: MMs02279013
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-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0662 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: 0.0880863  Sterimol/B1: 2.03192  Sterimol/B2: 3.2376  Sterimol/B3: 3.568
  Sterimol/B4: 9.88782  Sterimol/L: 14.4549 
 
 Surface and Volume Properties
  Accessible surface: 564.749  Positive charged surface: 375.872  Negative charged surface: 188.877  Volume: 309.625
  Hydrophobic surface: 317.137  Hydrophilic surface: 247.612
 
 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.