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PUBCHEM-ZINC03662162

 MMsINC code: MMs03036138
Type: Neutral
Formula: C20H23BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)N(CC)c2ccc(OCC)cc2)c2N(CCc2c1)C(=O)C
InChI:   InChI=1/C20H23BrN2O4S/c1-4-23(17-6-8-18(9-7-17)27-5-2)28(25,26)19-13-16(21)12-15-10-11-22(14(3)24)20(15)19/h6-9,12-13H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.384 g/mol  logS: -5.20482  SlogP: 3.97197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211815  Sterimol/B1: 2.56148  Sterimol/B2: 5.71343  Sterimol/B3: 6.11717
  Sterimol/B4: 8.88127  Sterimol/L: 15.7004 
 
 Surface and Volume Properties
  Accessible surface: 650.866  Positive charged surface: 386.743  Negative charged surface: 264.123  Volume: 385.375
  Hydrophobic surface: 556.101  Hydrophilic surface: 94.765
 
 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.