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NCID-ZINC04962143

 MMsINC code: MMs02418811
Type: Neutral
Formula: C14H21NO7S
SMILES:   S(OC1C(O)C(N)C(OC1OC)CO)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO7S/c1-8-3-5-9(6-4-8)23(18,19)22-13-12(17)11(15)10(7-16)21-14(13)20-2/h3-6,10-14,16-17H,7,15H2,1-2H3/t10-,11+,12-,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.388 g/mol  logS: -1.85518  SlogP: -0.87928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123833  Sterimol/B1: 3.55974  Sterimol/B2: 3.56315  Sterimol/B3: 5.52953
  Sterimol/B4: 6.23235  Sterimol/L: 16.122 
 
 Surface and Volume Properties
  Accessible surface: 553.264  Positive charged surface: 386.366  Negative charged surface: 166.898  Volume: 297
  Hydrophobic surface: 367.129  Hydrophilic surface: 186.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.