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CHEMDIV-ZINC02494260

 MMsINC code: MMs00881561
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NCC=C)c1cc(OC)ccc1OC
InChI:   InChI=1/C11H15NO4S/c1-4-7-12-17(13,14)11-8-9(15-2)5-6-10(11)16-3/h4-6,8,12H,1,7H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.81985  SlogP: 1.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13314  Sterimol/B1: 3.04127  Sterimol/B2: 4.52138  Sterimol/B3: 4.97641
  Sterimol/B4: 5.25884  Sterimol/L: 13.952 
 
 Surface and Volume Properties
  Accessible surface: 460.757  Positive charged surface: 292.504  Negative charged surface: 168.253  Volume: 231.75
  Hydrophobic surface: 312.88  Hydrophilic surface: 147.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.