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NANOSIN-ZINC04257086

 MMsINC code: MMs02205181
Type: Ionized
Formula: C3H6O6S-2
SMILES:   S(=O)(=O)([O-])C(O)(C[O-])CO
InChI:   InChI=1/C3H7O6S/c4-1-3(6,2-5)10(7,8)9/h4,6H,1-2H2,(H,7,8,9)/q-1/p-1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.141 g/mol  logS: 0.79753  SlogP: -2.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.539266  Sterimol/B1: 2.45387  Sterimol/B2: 3.86214  Sterimol/B3: 4.0524
  Sterimol/B4: 4.16128  Sterimol/L: 8.48133 
 
 Surface and Volume Properties
  Accessible surface: 283.52  Positive charged surface: 98.7472  Negative charged surface: 184.773  Volume: 114
  Hydrophobic surface: 70.5994  Hydrophilic surface: 212.9206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02205180
NANOSIN-ZINC04257086