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ASINEX-ZINC00303975

 MMsINC code: MMs00114574
Type: Neutral
Formula: C13H9BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C#N)cc1
InChI:   InChI=1/C13H9BrN2O2S/c14-11-3-7-13(8-4-11)19(17,18)16-12-5-1-10(9-15)2-6-12/h1-8,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.197 g/mol  logS: -4.48804  SlogP: 3.12158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224285  Sterimol/B1: 2.45294  Sterimol/B2: 5.22009  Sterimol/B3: 5.28087
  Sterimol/B4: 5.29219  Sterimol/L: 13.3114 
 
 Surface and Volume Properties
  Accessible surface: 490.208  Positive charged surface: 192.678  Negative charged surface: 297.53  Volume: 257.625
  Hydrophobic surface: 331.354  Hydrophilic surface: 158.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.