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ENAMINE-ZINC05018706

 MMsINC code: MMs01575622
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H14N2O5S/c1-22-13-5-2-11(3-6-13)14(21)9-26-18-20-19-17(25-18)12-4-7-15-16(8-12)24-10-23-15/h2-8H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -7.07978  SlogP: 3.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389594  Sterimol/B1: 1.969  Sterimol/B2: 2.39003  Sterimol/B3: 2.80456
  Sterimol/B4: 7.22922  Sterimol/L: 21.0776 
 
 Surface and Volume Properties
  Accessible surface: 625.355  Positive charged surface: 367.747  Negative charged surface: 257.608  Volume: 323.625
  Hydrophobic surface: 419.087  Hydrophilic surface: 206.268
 
 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.