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CHEMBRIDGE-ZINC01768753

 MMsINC code: MMs00695797
Type: Neutral
Formula: C17H16BrNO4S
SMILES:   Brc1ccccc1OCC(=O)Nc1sc2c(CCC2)c1C(OC)=O
InChI:   InChI=1/C17H16BrNO4S/c1-22-17(21)15-10-5-4-8-13(10)24-16(15)19-14(20)9-23-12-7-3-2-6-11(12)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.288 g/mol  logS: -5.44241  SlogP: 3.80334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154983  Sterimol/B1: 2.00326  Sterimol/B2: 2.44325  Sterimol/B3: 3.72116
  Sterimol/B4: 9.62113  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 629.295  Positive charged surface: 364.485  Negative charged surface: 264.81  Volume: 332.75
  Hydrophobic surface: 555.01  Hydrophilic surface: 74.285
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.