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PUBCHEM-ZINC04530259

 MMsINC code: MMs03129379
Type: Ionized
Formula: C9H16NO7S-
SMILES:   S1CC(NC1C(O)C(O)C(O)C(O)CO)C(=O)[O-]
InChI:   InChI=1/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/p-1/t3-,4-,5-,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.293 g/mol  logS: 0.37748  SlogP: -4.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639469  Sterimol/B1: 2.56432  Sterimol/B2: 3.30439  Sterimol/B3: 3.57275
  Sterimol/B4: 5.02485  Sterimol/L: 15.0239 
 
 Surface and Volume Properties
  Accessible surface: 445.863  Positive charged surface: 267.513  Negative charged surface: 178.35  Volume: 227.25
  Hydrophobic surface: 172.567  Hydrophilic surface: 273.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03129378
PUBCHEM-ZINC04530259