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ASINEX-ZINC00609125

 MMsINC code: MMs00140550
Type: Neutral
Formula: C16H13NO2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1-c1ccccc1
InChI:   InChI=1/C16H13NO2S2/c18-21(19,16-11-6-12-20-16)17-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-12,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -5.43811  SlogP: 4.2159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339061  Sterimol/B1: 3.50643  Sterimol/B2: 3.81841  Sterimol/B3: 4.81311
  Sterimol/B4: 7.22009  Sterimol/L: 11.9996 
 
 Surface and Volume Properties
  Accessible surface: 510.553  Positive charged surface: 236.051  Negative charged surface: 271.771  Volume: 279.25
  Hydrophobic surface: 443.069  Hydrophilic surface: 67.484
 
 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.