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ENAMINE-ZINC03529614

 MMsINC code: MMs01492959
Type: Neutral
Formula: C18H18BrNO6S
SMILES:   Brc1oc(cc1)C(OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)=O
InChI:   InChI=1/C18H18BrNO6S/c19-17-9-8-16(26-17)18(22)25-12-15(21)13-4-6-14(7-5-13)27(23,24)20-10-2-1-3-11-20/h4-9H,1-3,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.313 g/mol  logS: -5.68679  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395506  Sterimol/B1: 2.43435  Sterimol/B2: 3.84982  Sterimol/B3: 4.30197
  Sterimol/B4: 6.17681  Sterimol/L: 20.9155 
 
 Surface and Volume Properties
  Accessible surface: 667.851  Positive charged surface: 333  Negative charged surface: 334.851  Volume: 356.5
  Hydrophobic surface: 526.432  Hydrophilic surface: 141.419
 
 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.