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PUBCHEM-ZINC01208854

 MMsINC code: MMs02788278
Type: Neutral
Formula: C20H18BrNO5S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(OCC)cc2)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C20H18BrNO5S/c1-2-26-13-6-8-14(9-7-13)28(24,25)22-12-10-15-19-17(23)4-3-5-18(19)27-20(15)16(21)11-12/h6-11,22H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.336 g/mol  logS: -6.68542  SlogP: 4.91377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11429  Sterimol/B1: 2.19762  Sterimol/B2: 3.80855  Sterimol/B3: 4.08081
  Sterimol/B4: 9.55275  Sterimol/L: 14.5049 
 
 Surface and Volume Properties
  Accessible surface: 660.252  Positive charged surface: 355.79  Negative charged surface: 300.87  Volume: 367.375
  Hydrophobic surface: 507.186  Hydrophilic surface: 153.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.