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ENAMINE-ZINC05019478

 MMsINC code: MMs01575920
Type: Neutral
Formula: C18H16N2O5S
SMILES:   S(Cc1cc2OCOc2cc1)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H16N2O5S/c1-21-13-6-4-12(8-15(13)22-2)17-19-20-18(25-17)26-9-11-3-5-14-16(7-11)24-10-23-14/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -6.79881  SlogP: 4.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266749  Sterimol/B1: 2.01816  Sterimol/B2: 3.44686  Sterimol/B3: 4.15643
  Sterimol/B4: 7.48312  Sterimol/L: 21.1824 
 
 Surface and Volume Properties
  Accessible surface: 642.699  Positive charged surface: 424.664  Negative charged surface: 218.035  Volume: 327.75
  Hydrophobic surface: 460.935  Hydrophilic surface: 181.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.