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IFLAB-ZINC04377184

MMsINC code: MMs02050682

Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(CC=1OC=C(OC(=O)c2ccccc2OC)C(=O)C=1)c1ncccn1
InChI:   InChI=1/C18H14N2O5S/c1-23-15-6-3-2-5-13(15)17(22)25-16-10-24-12(9-14(16)21)11-26-18-19-7-4-8-20-18/h2-10H,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.77655  SlogP: 2.7589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238763  Sterimol/B1: 2.40105  Sterimol/B2: 3.70939  Sterimol/B3: 3.72473
  Sterimol/B4: 7.31295  Sterimol/L: 20.5469 
 
 Surface and Volume Properties
  Accessible surface: 629.185  Positive charged surface: 387.831  Negative charged surface: 241.355  Volume: 325.25
  Hydrophobic surface: 495.169  Hydrophilic surface: 134.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.