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NCID-ZINC04896967

 MMsINC code: MMs02413990
Type: Ionized
Formula: C13H22N3O7S+
SMILES:   S(C(N)=N)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1[NH3+]
InChI:   InChI=1/C13H21N3O7S/c1-5(17)20-4-8-10(21-6(2)18)11(22-7(3)19)9(14)12(23-8)24-13(15)16/h8-12H,4,14H2,1-3H3,(H3,15,16)/p+1/t8-,9+,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.21665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.399 g/mol  logS: -2.20347  SlogP: -1.62503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177233  Sterimol/B1: 2.54356  Sterimol/B2: 2.64803  Sterimol/B3: 5.11171
  Sterimol/B4: 9.07943  Sterimol/L: 14.7921 
 
 Surface and Volume Properties
  Accessible surface: 607.515  Positive charged surface: 393.366  Negative charged surface: 214.15  Volume: 315.875
  Hydrophobic surface: 315.783  Hydrophilic surface: 291.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02413989
NCID-ZINC04896967