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ASINEX-ZINC00241838

 MMsINC code: MMs00097435
Type: Neutral
Formula: C10H8BrNO2S2
SMILES:   Brc1ccccc1NS(=O)(=O)c1sccc1
InChI:   InChI=1/C10H8BrNO2S2/c11-8-4-1-2-5-9(8)12-16(13,14)10-6-3-7-15-10/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.215 g/mol  logS: -4.10212  SlogP: 3.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260748  Sterimol/B1: 3.0061  Sterimol/B2: 3.73022  Sterimol/B3: 5.43417
  Sterimol/B4: 6.06155  Sterimol/L: 11.0735 
 
 Surface and Volume Properties
  Accessible surface: 437.35  Positive charged surface: 155.959  Negative charged surface: 281.391  Volume: 227.625
  Hydrophobic surface: 362.882  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.