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PUBCHEM-ZINC01768339

 MMsINC code: MMs02820381
Type: Neutral
Formula: C21H17Br2NO4S
SMILES:   Brc1cc(Br)ccc1OCC(=O)Nc1sc(cc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C21H17Br2NO4S/c1-2-27-21(26)15-11-18(13-6-4-3-5-7-13)29-20(15)24-19(25)12-28-17-9-8-14(22)10-16(17)23/h3-11H,2,12H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.244 g/mol  logS: -8.6816  SlogP: 6.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00450331  Sterimol/B1: 2.37751  Sterimol/B2: 2.3812  Sterimol/B3: 2.56755
  Sterimol/B4: 12.1236  Sterimol/L: 20.8728 
 
 Surface and Volume Properties
  Accessible surface: 756.655  Positive charged surface: 336.416  Negative charged surface: 420.239  Volume: 412.375
  Hydrophobic surface: 663.795  Hydrophilic surface: 92.86
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.