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ASINEX-ZINC00793012

 MMsINC code: MMs00165587
Type: Neutral
Formula: C18H17Br2NO4S
SMILES:   Brc1ccccc1OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Br)cc1
InChI:   InChI=1/C18H17Br2NO4S/c19-14-6-2-3-7-16(14)25-18(22)13-8-9-15(20)17(12-13)26(23,24)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.211 g/mol  logS: -6.34743  SlogP: 4.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533202  Sterimol/B1: 2.5886  Sterimol/B2: 3.0459  Sterimol/B3: 5.00048
  Sterimol/B4: 6.71213  Sterimol/L: 18.1533 
 
 Surface and Volume Properties
  Accessible surface: 626.03  Positive charged surface: 295.929  Negative charged surface: 330.102  Volume: 363
  Hydrophobic surface: 550.654  Hydrophilic surface: 75.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.