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CHEMDIV-ZINC02494247

 MMsINC code: MMs00881559
Type: Neutral
Formula: C20H23BrN2O5S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc(OCC)ccc2OCC)c2N(CCc2c1)C(=O)C
InChI:   InChI=1/C20H23BrN2O5S/c1-4-27-16-6-7-18(28-5-2)17(12-16)22-29(25,26)19-11-15(21)10-14-8-9-23(13(3)24)20(14)19/h6-7,10-12,22H,4-5,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.383 g/mol  logS: -5.17962  SlogP: 3.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200674  Sterimol/B1: 2.07389  Sterimol/B2: 4.64843  Sterimol/B3: 6.11496
  Sterimol/B4: 11.7334  Sterimol/L: 13.8773 
 
 Surface and Volume Properties
  Accessible surface: 676.565  Positive charged surface: 411.44  Negative charged surface: 265.125  Volume: 392.125
  Hydrophobic surface: 548.522  Hydrophilic surface: 128.043
 
 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.