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PUBCHEM-ZINC02814883

 MMsINC code: MMs02931978
Type: Neutral
Formula: C18H21BrN2O4S
SMILES:   Brc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCO
InChI:   InChI=1/C18H21BrN2O4S/c1-14-2-8-17(9-3-14)26(24,25)21(13-18(23)20-10-11-22)12-15-4-6-16(19)7-5-15/h2-9,22H,10-13H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.346 g/mol  logS: -4.60068  SlogP: 2.32332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083116  Sterimol/B1: 2.45508  Sterimol/B2: 2.66014  Sterimol/B3: 5.01636
  Sterimol/B4: 10.1899  Sterimol/L: 17.09 
 
 Surface and Volume Properties
  Accessible surface: 656.123  Positive charged surface: 358.383  Negative charged surface: 297.74  Volume: 368
  Hydrophobic surface: 523.248  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.