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CHEMDIV-ZINC04732701

 MMsINC code: MMs00945565
Type: Neutral
Formula: C10H7Br2NO2S2
SMILES:   Brc1ccccc1NS(=O)(=O)c1sc(Br)cc1
InChI:   InChI=1/C10H7Br2NO2S2/c11-7-3-1-2-4-8(7)13-17(14,15)10-6-5-9(12)16-10/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0701 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: 0.258167  Sterimol/B1: 2.99467  Sterimol/B2: 4.98164  Sterimol/B3: 5.59197
  Sterimol/B4: 6.07499  Sterimol/L: 11.0441 
 
 Surface and Volume Properties
  Accessible surface: 479.36  Positive charged surface: 133.395  Negative charged surface: 345.965  Volume: 254.25
  Hydrophobic surface: 404.892  Hydrophilic surface: 74.468
 
 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.