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CHEMDIV-ZINC02503437

 MMsINC code: MMs00883055
Type: Neutral
Formula: C22H16BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2c3c(ccc2)cccc3)cc2c3c(oc12)CCCC3=O
InChI:   InChI=1/C22H16BrNO4S/c23-17-12-14(11-16-21-18(25)8-4-9-19(21)28-22(16)17)24-29(26,27)20-10-3-6-13-5-1-2-7-15(13)20/h1-3,5-7,10-12,24H,4,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5038 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: 0.0883431  Sterimol/B1: 2.3477  Sterimol/B2: 3.45227  Sterimol/B3: 6.3722
  Sterimol/B4: 6.9832  Sterimol/L: 16.6023 
 
 Surface and Volume Properties
  Accessible surface: 623.662  Positive charged surface: 300.243  Negative charged surface: 311.781  Volume: 374
  Hydrophobic surface: 503.549  Hydrophilic surface: 120.113
 
 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.