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PUBCHEM-ZINC01106022

 MMsINC code: MMs02771307
Type: Neutral
Formula: C16H9BrO5S
SMILES:   Brc1cc2C=C(C(OCC(=O)c3sccc3)=O)C(Oc2cc1)=O
InChI:   InChI=1/C16H9BrO5S/c17-10-3-4-13-9(6-10)7-11(16(20)22-13)15(19)21-8-12(18)14-2-1-5-23-14/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.213 g/mol  logS: -6.18507  SlogP: 3.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00343863  Sterimol/B1: 2.45757  Sterimol/B2: 2.4753  Sterimol/B3: 3.65581
  Sterimol/B4: 4.28068  Sterimol/L: 19.3522 
 
 Surface and Volume Properties
  Accessible surface: 567.109  Positive charged surface: 220.031  Negative charged surface: 347.079  Volume: 293.625
  Hydrophobic surface: 439.002  Hydrophilic surface: 128.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.