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ASINEX-ZINC01325841

 MMsINC code: MMs00235210
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NCCc2ccccc2C)cc1
InChI:   InChI=1/C20H26N2O4S2/c1-16-6-2-3-7-17(16)14-15-21-27(23,24)19-10-12-20(13-11-19)28(25,26)22-18-8-4-5-9-18/h2-3,6-7,10-13,18,21-22H,4-5,8-9,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.32005  SlogP: 2.73689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850399  Sterimol/B1: 2.10654  Sterimol/B2: 5.46864  Sterimol/B3: 5.87221
  Sterimol/B4: 7.11646  Sterimol/L: 17.7172 
 
 Surface and Volume Properties
  Accessible surface: 689.081  Positive charged surface: 389.789  Negative charged surface: 299.292  Volume: 384.375
  Hydrophobic surface: 533.117  Hydrophilic surface: 155.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.