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ASINEX-ZINC06681043

 MMsINC code: MMs00444709
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)NC1CCCCC1
InChI:   InChI=1/C20H26N2O3S2/c1-22(13-12-16-8-4-2-5-9-16)27(24,25)18-14-19(26-15-18)20(23)21-17-10-6-3-7-11-17/h2,4-5,8-9,14-15,17H,3,6-7,10-13H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.55175  SlogP: 3.67377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549681  Sterimol/B1: 2.85398  Sterimol/B2: 2.85588  Sterimol/B3: 4.97275
  Sterimol/B4: 9.3569  Sterimol/L: 18.2198 
 
 Surface and Volume Properties
  Accessible surface: 682.982  Positive charged surface: 416.226  Negative charged surface: 266.755  Volume: 380.875
  Hydrophobic surface: 595.241  Hydrophilic surface: 87.741
 
 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.