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PUBCHEM-ZINC01783191

 MMsINC code: MMs02820728
Type: Neutral
Formula: C21H18BrNO4S
SMILES:   Brc1cc(OC(C(=O)Nc2sc(cc2C(OC)=O)-c2ccccc2)C)ccc1
InChI:   InChI=1/C21H18BrNO4S/c1-13(27-16-10-6-9-15(22)11-16)19(24)23-20-17(21(25)26-2)12-18(28-20)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=103.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -7.59121  SlogP: 5.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235945  Sterimol/B1: 2.35155  Sterimol/B2: 4.64979  Sterimol/B3: 6.27142
  Sterimol/B4: 6.96279  Sterimol/L: 19.3785 
 
 Surface and Volume Properties
  Accessible surface: 705.318  Positive charged surface: 355.54  Negative charged surface: 349.778  Volume: 380.75
  Hydrophobic surface: 616.359  Hydrophilic surface: 88.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.