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NIH-ZINC00471003

 MMsINC code: MMs02521795
Type: Neutral
Formula: C16H19NO5S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)c1ccc(OCC)cc1
InChI:   InChI=1/C16H19NO5S/c1-4-22-12-5-8-14(9-6-12)23(18,19)17-15-11-13(20-2)7-10-16(15)21-3/h5-11,17H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.396 g/mol  logS: -3.52507  SlogP: 2.9033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247995  Sterimol/B1: 3.47205  Sterimol/B2: 4.9298  Sterimol/B3: 6.42933
  Sterimol/B4: 6.57805  Sterimol/L: 13.826 
 
 Surface and Volume Properties
  Accessible surface: 574.264  Positive charged surface: 391.256  Negative charged surface: 183.008  Volume: 305
  Hydrophobic surface: 452.127  Hydrophilic surface: 122.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.