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ASINEX-ZINC01339765

 MMsINC code: MMs00239353
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H23N3O3S2/c28-23-22-19-13-7-8-14-20(19)31-24(22)26-21(25-23)16-27(15-17-9-3-1-4-10-17)32(29,30)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -6.72107  SlogP: 4.55774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091036  Sterimol/B1: 2.25365  Sterimol/B2: 4.10154  Sterimol/B3: 4.76499
  Sterimol/B4: 7.91431  Sterimol/L: 18.4071 
 
 Surface and Volume Properties
  Accessible surface: 690.169  Positive charged surface: 400.352  Negative charged surface: 289.817  Volume: 417.875
  Hydrophobic surface: 565.762  Hydrophilic surface: 124.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.