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ASINEX-ZINC01368327

 MMsINC code: MMs00249935
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   S(=O)(=O)(N1C(CCCC1C)C)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C20H26N2O4S2/c1-16-7-6-8-17(2)22(16)28(25,26)20-13-11-19(12-14-20)27(23,24)21-15-18-9-4-3-5-10-18/h3-5,9-14,16-17,21H,6-8,15H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.31289  SlogP: 3.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633541  Sterimol/B1: 2.07309  Sterimol/B2: 4.64628  Sterimol/B3: 4.73565
  Sterimol/B4: 6.945  Sterimol/L: 19.8139 
 
 Surface and Volume Properties
  Accessible surface: 652.284  Positive charged surface: 364.998  Negative charged surface: 287.287  Volume: 380.75
  Hydrophobic surface: 486.434  Hydrophilic surface: 165.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.