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CHEMDIV-ZINC00628317

 MMsINC code: MMs00855940
Type: Neutral
Formula: C10H7Br2NO2S2
SMILES:   Brc1cc(NS(=O)(=O)c2sc(Br)cc2)ccc1
InChI:   InChI=1/C10H7Br2NO2S2/c11-7-2-1-3-8(6-7)13-17(14,15)10-5-4-9(12)16-10/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.111 g/mol  logS: -5.50377  SlogP: 4.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294332  Sterimol/B1: 2.65935  Sterimol/B2: 3.51857  Sterimol/B3: 5.94108
  Sterimol/B4: 6.26161  Sterimol/L: 12.359 
 
 Surface and Volume Properties
  Accessible surface: 486.4  Positive charged surface: 124.745  Negative charged surface: 361.655  Volume: 254.75
  Hydrophobic surface: 403.303  Hydrophilic surface: 83.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.