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ASINEX-ZINC01359380

 MMsINC code: MMs00245568
Type: Neutral
Formula: C23H26N4O4S2
SMILES:   s1cccc1CC(=O)N1CCC(CC1)c1onc(n1)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C23H26N4O4S2/c28-21(16-19-4-3-15-32-19)26-13-9-18(10-14-26)23-24-22(25-31-23)17-5-7-20(8-6-17)33(29,30)27-11-1-2-12-27/h3-8,15,18H,1-2,9-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.617 g/mol  logS: -5.81426  SlogP: 3.53127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389423  Sterimol/B1: 2.47684  Sterimol/B2: 4.39826  Sterimol/B3: 4.51812
  Sterimol/B4: 5.79903  Sterimol/L: 24.6779 
 
 Surface and Volume Properties
  Accessible surface: 773.209  Positive charged surface: 465.071  Negative charged surface: 308.138  Volume: 435.5
  Hydrophobic surface: 644.167  Hydrophilic surface: 129.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.