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PUBCHEM-ZINC01405383

 MMsINC code: MMs02801025
Type: Neutral
Formula: C22H16BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C22H16BrNO4S/c23-18-12-15(11-17-21-19(25)6-3-7-20(21)28-22(17)18)24-29(26,27)16-9-8-13-4-1-2-5-14(13)10-16/h1-2,4-5,8-12,24H,3,6-7H2

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Potential Energy
Epot(MMFF94)=61.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.343 g/mol  logS: -8.18571  SlogP: 5.66827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208908  Sterimol/B1: 2.55859  Sterimol/B2: 4.31951  Sterimol/B3: 4.79985
  Sterimol/B4: 9.79507  Sterimol/L: 12.9021 
 
 Surface and Volume Properties
  Accessible surface: 649.854  Positive charged surface: 310.786  Negative charged surface: 329.944  Volume: 373.75
  Hydrophobic surface: 525.9  Hydrophilic surface: 123.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.