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CHEMDIV-ZINC07005265

 MMsINC code: MMs01070706
Type: Neutral
Formula: C15H20N2O5S
SMILES:   S(=O)(=O)(NCCOC)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C15H20N2O5S/c1-10-11(2)17-22-15(10)12-5-6-13(21-4)14(9-12)23(18,19)16-7-8-20-3/h5-6,9,16H,7-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -2.93127  SlogP: 1.89174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124722  Sterimol/B1: 1.969  Sterimol/B2: 4.67567  Sterimol/B3: 5.90772
  Sterimol/B4: 6.71506  Sterimol/L: 16.2447 
 
 Surface and Volume Properties
  Accessible surface: 579.391  Positive charged surface: 385.283  Negative charged surface: 194.108  Volume: 305.75
  Hydrophobic surface: 464.206  Hydrophilic surface: 115.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.