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PEAKDALE-ZINC01501568

 MMsINC code: MMs02612332
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(Cc1nc(OC)cc(OC)n1)c1ccccc1C(OC)=O
InChI:   InChI=1/C15H16N2O4S/c1-19-13-8-14(20-2)17-12(16-13)9-22-11-7-5-4-6-10(11)15(18)21-3/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.01387  SlogP: 2.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251837  Sterimol/B1: 2.34957  Sterimol/B2: 4.74681  Sterimol/B3: 6.0237
  Sterimol/B4: 9.49508  Sterimol/L: 14.1783 
 
 Surface and Volume Properties
  Accessible surface: 582.969  Positive charged surface: 435.967  Negative charged surface: 147.003  Volume: 291.25
  Hydrophobic surface: 476.865  Hydrophilic surface: 106.104
 
 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.