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ASINEX-ZINC01367482

 MMsINC code: MMs00249515
Type: Neutral
Formula: C18H24N2O4S3
SMILES:   s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)N2CC(CCC2)C)cc1)C
InChI:   InChI=1/C18H24N2O4S3/c1-14-5-3-11-20(13-14)27(23,24)17-9-7-16(8-10-17)26(21,22)19-15(2)18-6-4-12-25-18/h4,6-10,12,14-15,19H,3,5,11,13H2,1-2H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.598 g/mol  logS: -3.99412  SlogP: 3.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435719  Sterimol/B1: 2.76398  Sterimol/B2: 4.09271  Sterimol/B3: 4.60724
  Sterimol/B4: 5.91095  Sterimol/L: 20.1763 
 
 Surface and Volume Properties
  Accessible surface: 649.224  Positive charged surface: 351.376  Negative charged surface: 297.848  Volume: 374.5
  Hydrophobic surface: 483.304  Hydrophilic surface: 165.92
 
 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.