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ENAMINE-ZINC03277942

 MMsINC code: MMs01346274
Type: Neutral
Formula: C18H15NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H15NO4S2/c20-18(23-13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)19-25(21,22)17-11-6-12-24-17/h1-12,19H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -5.16136  SlogP: 4.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131395  Sterimol/B1: 3.68898  Sterimol/B2: 5.07476  Sterimol/B3: 5.36663
  Sterimol/B4: 5.58267  Sterimol/L: 15.6639 
 
 Surface and Volume Properties
  Accessible surface: 599.077  Positive charged surface: 296.003  Negative charged surface: 303.074  Volume: 323.75
  Hydrophobic surface: 496.543  Hydrophilic surface: 102.534
 
 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.