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NCID-ZINC05707511

 MMsINC code: MMs02488377
Type: Neutral
Formula: C10H13NO6S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(OC)=O
InChI:   InChI=1/C10H13NO6S/c1-16-10(15)4-3-18-9(11-4)8-7(14)6(13)5(2-12)17-8/h3,5-8,12-14H,2H2,1H3/t5-,6+,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.281 g/mol  logS: -0.2784  SlogP: -0.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995267  Sterimol/B1: 2.50538  Sterimol/B2: 3.67411  Sterimol/B3: 4.15367
  Sterimol/B4: 5.29888  Sterimol/L: 14.4809 
 
 Surface and Volume Properties
  Accessible surface: 474.375  Positive charged surface: 331.983  Negative charged surface: 142.392  Volume: 226
  Hydrophobic surface: 289.7  Hydrophilic surface: 184.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.