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ASINEX-ZINC01335095

 MMsINC code: MMs00238375
Type: Neutral
Formula: C21H23N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC1)cccc2
InChI:   InChI=1/C21H23N3O4S3/c25-30(26,23-16-5-6-16)17-7-9-18(10-8-17)31(27,28)24-13-11-15(12-14-24)21-22-19-3-1-2-4-20(19)29-21/h1-4,7-10,15-16,23H,5-6,11-14H2

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Potential Energy
Epot(MMFF94)=42.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.63 g/mol  logS: -4.46204  SlogP: 3.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644698  Sterimol/B1: 3.53316  Sterimol/B2: 3.56301  Sterimol/B3: 4.15596
  Sterimol/B4: 8.39255  Sterimol/L: 19.5713 
 
 Surface and Volume Properties
  Accessible surface: 721.881  Positive charged surface: 391.827  Negative charged surface: 330.054  Volume: 408.5
  Hydrophobic surface: 518.074  Hydrophilic surface: 203.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.