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ENAMINE-ZINC03378818

 MMsINC code: MMs01405602
Type: Neutral
Formula: C18H14O8S2
SMILES:   s1c(ccc1C(OC1CCOC1=O)=O)-c1sc(cc1)C(OC1CCOC1=O)=O
InChI:   InChI=1/C18H14O8S2/c19-15-9(5-7-23-15)25-17(21)13-3-1-11(27-13)12-2-4-14(28-12)18(22)26-10-6-8-24-16(10)20/h1-4,9-10H,5-8H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.434 g/mol  logS: -5.64322  SlogP: 2.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174816  Sterimol/B1: 2.92403  Sterimol/B2: 3.53881  Sterimol/B3: 3.78501
  Sterimol/B4: 6.30278  Sterimol/L: 21.8696 
 
 Surface and Volume Properties
  Accessible surface: 659.35  Positive charged surface: 347.622  Negative charged surface: 311.729  Volume: 342.875
  Hydrophobic surface: 465.12  Hydrophilic surface: 194.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.