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ASINEX-ZINC01325280

 MMsINC code: MMs00234866
Type: Neutral
Formula: C21H28N2O4S2
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)NCCc2cc(ccc2)C)cc1
InChI:   InChI=1/C21H28N2O4S2/c1-17-6-5-7-18(16-17)14-15-22-28(24,25)20-10-12-21(13-11-20)29(26,27)23-19-8-3-2-4-9-19/h5-7,10-13,16,19,22-23H,2-4,8-9,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.597 g/mol  logS: -4.83527  SlogP: 3.12699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100134  Sterimol/B1: 2.49175  Sterimol/B2: 4.03826  Sterimol/B3: 5.87319
  Sterimol/B4: 9.28376  Sterimol/L: 17.6869 
 
 Surface and Volume Properties
  Accessible surface: 716.008  Positive charged surface: 421.71  Negative charged surface: 294.298  Volume: 400.625
  Hydrophobic surface: 557.208  Hydrophilic surface: 158.8
 
 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.