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ASINEX-ZINC00708679

 MMsINC code: MMs00150839
Type: Neutral
Formula: C14H7BrO4S
SMILES:   Brc1ccccc1C(Oc1cc2SC(Oc2cc1)=O)=O
InChI:   InChI=1/C14H7BrO4S/c15-10-4-2-1-3-9(10)13(16)18-8-5-6-11-12(7-8)20-14(17)19-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.176 g/mol  logS: -5.97772  SlogP: 4.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527764  Sterimol/B1: 2.54786  Sterimol/B2: 2.843  Sterimol/B3: 4.36585
  Sterimol/B4: 5.81819  Sterimol/L: 16.5 
 
 Surface and Volume Properties
  Accessible surface: 506.428  Positive charged surface: 199.024  Negative charged surface: 307.404  Volume: 257
  Hydrophobic surface: 366.405  Hydrophilic surface: 140.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.