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PEAKDALE-ZINC01496393

 MMsINC code: MMs02610000
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(c1ccccc1C(OC)=O)c1nc(OC)nc(OC)c1
InChI:   InChI=1/C14H14N2O4S/c1-18-11-8-12(16-14(15-11)20-3)21-10-7-5-4-6-9(10)13(17)19-2/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.83975  SlogP: 2.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219658  Sterimol/B1: 3.87451  Sterimol/B2: 5.32991  Sterimol/B3: 5.36262
  Sterimol/B4: 5.72438  Sterimol/L: 13.9588 
 
 Surface and Volume Properties
  Accessible surface: 539.76  Positive charged surface: 392.156  Negative charged surface: 147.603  Volume: 275.5
  Hydrophobic surface: 438.729  Hydrophilic surface: 101.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.