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NCID-ZINC04896595

 MMsINC code: MMs02413660
Type: Neutral
Formula: C18H32O9S
SMILES:   S(OC(C(OC1OCCCC1)C1OC(OC1)(C)C)C1OC(OC1)(C)C)(=O)(=O)C
InChI:   InChI=1/C18H32O9S/c1-17(2)22-10-12(25-17)15(24-14-8-6-7-9-21-14)16(27-28(5,19)20)13-11-23-18(3,4)26-13/h12-16H,6-11H2,1-5H3/t12-,13+,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.511 g/mol  logS: -3.16543  SlogP: 1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142176  Sterimol/B1: 3.94698  Sterimol/B2: 4.03027  Sterimol/B3: 5.40845
  Sterimol/B4: 8.43826  Sterimol/L: 14.7 
 
 Surface and Volume Properties
  Accessible surface: 622.51  Positive charged surface: 435.343  Negative charged surface: 187.167  Volume: 380.75
  Hydrophobic surface: 472.763  Hydrophilic surface: 149.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.