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ENAMINE-ZINC03379786

 MMsINC code: MMs01406139
Type: Neutral
Formula: C20H22BrNO6S
SMILES:   Brc1ccc(S(=O)(=O)NC(C)C)cc1C(OCc1cc(ccc1OC)C(=O)C)=O
InChI:   InChI=1/C20H22BrNO6S/c1-12(2)22-29(25,26)16-6-7-18(21)17(10-16)20(24)28-11-15-9-14(13(3)23)5-8-19(15)27-4/h5-10,12,22H,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.367 g/mol  logS: -5.47995  SlogP: 3.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880679  Sterimol/B1: 2.629  Sterimol/B2: 3.29028  Sterimol/B3: 5.61564
  Sterimol/B4: 10.5147  Sterimol/L: 15.176 
 
 Surface and Volume Properties
  Accessible surface: 684.826  Positive charged surface: 379.909  Negative charged surface: 304.917  Volume: 398
  Hydrophobic surface: 513.642  Hydrophilic surface: 171.184
 
 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.