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ENAMINE-ZINC03564429

 MMsINC code: MMs01510643
Type: Neutral
Formula: C17H18BrNO5S
SMILES:   Brc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)cc1
InChI:   InChI=1/C17H18BrNO5S/c1-19(2)25(21,22)16-5-3-4-13(12-16)17(20)24-11-10-23-15-8-6-14(18)7-9-15/h3-9,12H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.303 g/mol  logS: -4.61528  SlogP: 2.9352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383672  Sterimol/B1: 2.77164  Sterimol/B2: 3.23585  Sterimol/B3: 4.27687
  Sterimol/B4: 6.19503  Sterimol/L: 20.6033 
 
 Surface and Volume Properties
  Accessible surface: 655.586  Positive charged surface: 361.288  Negative charged surface: 294.298  Volume: 345.25
  Hydrophobic surface: 557.81  Hydrophilic surface: 97.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.