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NCID-ZINC04429427

 MMsINC code: MMs02387465
Type: Neutral
Formula: C16H18O12S3
SMILES:   S(=O)(=O)(c1ccc(OCCOS(O)(=O)=O)cc1)c1ccc(OCCOS(O)(=O)=O)cc1
InChI:   InChI=1/C16H18O12S3/c17-29(18,15-5-1-13(2-6-15)25-9-11-27-30(19,20)21)16-7-3-14(4-8-16)26-10-12-28-31(22,23)24/h1-8H,9-12H2,(H,19,20,21)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=47.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.506 g/mol  logS: -4.00041  SlogP: -0.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535199  Sterimol/B1: 2.44502  Sterimol/B2: 4.75962  Sterimol/B3: 5.2117
  Sterimol/B4: 5.34492  Sterimol/L: 23.117 
 
 Surface and Volume Properties
  Accessible surface: 732.373  Positive charged surface: 348.694  Negative charged surface: 383.679  Volume: 371.875
  Hydrophobic surface: 382.975  Hydrophilic surface: 349.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02387466
NCID-ZINC04429427