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NCID-ZINC05273971

 MMsINC code: MMs02450755
Type: Neutral
Formula: C12H22O10S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.364 g/mol  logS: 0.69348  SlogP: -4.6806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113508  Sterimol/B1: 2.5777  Sterimol/B2: 3.69234  Sterimol/B3: 4.59157
  Sterimol/B4: 5.62151  Sterimol/L: 13.9312 
 
 Surface and Volume Properties
  Accessible surface: 526.697  Positive charged surface: 417.118  Negative charged surface: 109.579  Volume: 290
  Hydrophobic surface: 197.597  Hydrophilic surface: 329.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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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Ions/Tautomers related molecules: no related molecules available.