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ASINEX-ZINC01367520

 MMsINC code: MMs00249531
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(=O)(=O)(N1CC(CCC1)c1ccccc1)c1ccc(S(=O)(=O)NCC(C)C)cc1
InChI:   InChI=1/C21H28N2O4S2/c1-17(2)15-22-28(24,25)20-10-12-21(13-11-20)29(26,27)23-14-6-9-19(16-23)18-7-4-3-5-8-18/h3-5,7-8,10-13,17,19,22H,6,9,14-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -4.12348  SlogP: 3.1892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478305  Sterimol/B1: 3.06523  Sterimol/B2: 3.94765  Sterimol/B3: 5.47024
  Sterimol/B4: 5.95045  Sterimol/L: 20.1049 
 
 Surface and Volume Properties
  Accessible surface: 701.4  Positive charged surface: 412.535  Negative charged surface: 288.865  Volume: 403.5
  Hydrophobic surface: 530.552  Hydrophilic surface: 170.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.