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NCID-ZINC05537226

 MMsINC code: MMs02470717
Type: Neutral
Formula: C11H12N2O6S
SMILES:   s1c2c(N(C3OC(CO)C(O)C3O)C(=O)NC2=O)cc1
InChI:   InChI=1/C11H12N2O6S/c14-3-5-6(15)7(16)10(19-5)13-4-1-2-20-8(4)9(17)12-11(13)18/h1-2,5-7,10,14-16H,3H2,(H,12,17,18)/t5-,6+,7-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.291 g/mol  logS: -1.20317  SlogP: -1.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174175  Sterimol/B1: 2.65934  Sterimol/B2: 3.43473  Sterimol/B3: 4.65483
  Sterimol/B4: 6.171  Sterimol/L: 13.0344 
 
 Surface and Volume Properties
  Accessible surface: 460.515  Positive charged surface: 263.879  Negative charged surface: 196.636  Volume: 235.625
  Hydrophobic surface: 211.813  Hydrophilic surface: 248.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.