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ASINEX-ZINC00249331

 MMsINC code: MMs00099189
Type: Neutral
Formula: C10H8BrNO2S2
SMILES:   Brc1ccc(NS(=O)(=O)c2sccc2)cc1
InChI:   InChI=1/C10H8BrNO2S2/c11-8-3-5-9(6-4-8)12-16(13,14)10-2-1-7-15-10/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7058 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: 0.182329  Sterimol/B1: 2.53303  Sterimol/B2: 3.2748  Sterimol/B3: 4.27684
  Sterimol/B4: 6.3589  Sterimol/L: 12.4093 
 
 Surface and Volume Properties
  Accessible surface: 446.986  Positive charged surface: 157.835  Negative charged surface: 289.151  Volume: 228.25
  Hydrophobic surface: 360.952  Hydrophilic surface: 86.034
 
 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.