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ENAMINE-ZINC05257019

 MMsINC code: MMs01602476
Type: Neutral
Formula: C21H19NO2S2
SMILES:   S(\C(=N\S(=O)(=O)c1ccc(cc1)C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H19NO2S2/c1-16-8-12-19(13-9-16)25-21(18-6-4-3-5-7-18)22-26(23,24)20-14-10-17(2)11-15-20/h3-15H,1-2H3/b22-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -7.65105  SlogP: 5.23124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111749  Sterimol/B1: 2.38207  Sterimol/B2: 2.45014  Sterimol/B3: 6.11135
  Sterimol/B4: 9.29018  Sterimol/L: 16.6349 
 
 Surface and Volume Properties
  Accessible surface: 636.984  Positive charged surface: 330.442  Negative charged surface: 306.542  Volume: 355
  Hydrophobic surface: 564.595  Hydrophilic surface: 72.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.