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PUBCHEM-ZINC01001688

 MMsINC code: MMs02753783
Type: Neutral
Formula: C11H6BrNO3S2
SMILES:   Brc1c2OCOc2ccc1\C=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C11H6BrNO3S2/c12-8-5(1-2-6-9(8)16-4-15-6)3-7-10(14)13-11(17)18-7/h1-3H,4H2,(H,13,14,17)/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.209 g/mol  logS: -5.38943  SlogP: 2.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411009  Sterimol/B1: 2.097  Sterimol/B2: 3.22206  Sterimol/B3: 3.60795
  Sterimol/B4: 5.95727  Sterimol/L: 15.6197 
 
 Surface and Volume Properties
  Accessible surface: 462.035  Positive charged surface: 183.85  Negative charged surface: 278.185  Volume: 241.375
  Hydrophobic surface: 228.254  Hydrophilic surface: 233.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.