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ASINEX-ZINC00378916

 MMsINC code: MMs00126770
Type: Neutral
Formula: C11H10BrNO2S2
SMILES:   Brc1ccc(NS(=O)(=O)c2sccc2)cc1C
InChI:   InChI=1/C11H10BrNO2S2/c1-8-7-9(4-5-10(8)12)13-17(14,15)11-3-2-6-16-11/h2-7,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.242 g/mol  logS: -4.26259  SlogP: 3.61982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271827  Sterimol/B1: 2.71884  Sterimol/B2: 3.23374  Sterimol/B3: 5.13272
  Sterimol/B4: 5.65049  Sterimol/L: 11.7125 
 
 Surface and Volume Properties
  Accessible surface: 467.699  Positive charged surface: 173.174  Negative charged surface: 294.525  Volume: 245.375
  Hydrophobic surface: 384.887  Hydrophilic surface: 82.812
 
 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.